N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline

C42H52N8O4 — CID 159284388

IUPACN,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline
SMILESCC(C)CCC(C)Nc1ccc(N=O)cc1.CC(C)Nc1ccc(N=O)cc1.CN(C)c1ccc(N=O)cc1.O=Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C13H20N2O.C12H10N2O.C9H12N2O.C8H10N2O/c1-10(2)4-5-11(3)14-12-6-8-13(15-16)9-7-12;15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;1-7(2)10-8-3-5-9(11-12)6-4-8;1-10(2)8-5-3-7(9-11)4-6-8/h6-11,14H,4-5H2,1-3H3;1-9,13H;3-7,10H,1-2H3;3-6H,1-2H3
InChIKeyKZIALNHMNSEGPP-UHFFFAOYSA-N
MW732.93 g/mol
LogP13.20
Rot. Bonds14

About N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline

N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline (PubChem CID 159284388) has the molecular formula C42H52N8O4 and a molecular weight of 732.93 g/mol. Its IUPAC name is N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline.

Molecular Properties

Compound NameN,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline
PubChem CID159284388
Molecular FormulaC42H52N8O4
Molecular Weight732.93 g/mol
Exact Mass732.41
IUPAC NameN,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline
SMILESCC(C)CCC(C)Nc1ccc(N=O)cc1.CC(C)Nc1ccc(N=O)cc1.CN(C)c1ccc(N=O)cc1.O=Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C13H20N2O.C12H10N2O.C9H12N2O.C8H10N2O/c1-10(2)4-5-11(3)14-12-6-8-13(15-16)9-7-12;15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;1-7(2)10-8-3-5-9(11-12)6-4-8;1-10(2)8-5-3-7(9-11)4-6-8/h6-11,14H,4-5H2,1-3H3;1-9,13H;3-7,10H,1-2H3;3-6H,1-2H3
InChIKeyKZIALNHMNSEGPP-UHFFFAOYSA-N
XLogP13.20
TPSA157.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 513.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(5-methylhexan-2-yl)-1-N-[4-[4-[4-(5-methylhexan-2-ylamino)anilino]-N-propan-2-ylanilino]phenyl]benzene-1,4-diamine
CID 170570801
N,N-dimethylaniline;N,N-dimethyl-4-nitrosoaniline;methane
CID 158449614
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
4-N-[4-(4-anilinoanilino)pentan-2-yl]-1-N-phenylbenzene-1,4-diamine
CID 129234717
4-N-(5-methylhexan-2-yl)-1-N-phenylbenzene-1,4-diamine;4-N-(2-methylpentan-2-yl)-1-N-phenylbenzene-1,4-diamine
CID 22119349
1-N-butan-2-yl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 21430110
4-[4-(dimethylamino)anilino]pentan-1-ol
CID 115976111
N,N-dimethylaniline;4-N,4-N-dimethylbenzene-1,4-diamine;N,N-dimethyl-4-nitrosoaniline
CID 87150282
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946
4-N-phenylbenzene-1,4-diamine;1-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 145341199
1-[4-anilino-N-(2-hydroxypropyl)anilino]propan-2-ol
CID 71372983
1-N-(1-methoxypropan-2-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 62534120

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline?
The IUPAC name of N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline (CID 159284388) is N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline.
What is the SMILES notation for N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline?
The canonical SMILES for N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline is CC(C)CCC(C)Nc1ccc(N=O)cc1.CC(C)Nc1ccc(N=O)cc1.CN(C)c1ccc(N=O)cc1.O=Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline?
The InChIKey is KZIALNHMNSEGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O.C12H10N2O.C9H12N2O.C8H10N2O/c1-10(2)4-5-11(3)14-12-6-8-13(15-16)9-7-12;15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;1-7(2)10-8-3-5-9(11-12)6-4-8;1-10(2)8-5-3-7(9-11)4-6-8/h6-11,14H,4-5H2,1-3H3;1-9,13H;3-7,10H,1-2H3;3-6H,1-2H3.
What are the key properties of N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline?
N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline has a molecular weight of 732.93 g/mol, XLogP of 13.20, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline is sourced from PubChem (CID 159284388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).