N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline

C30H48N2O2 — CID 70605379

IUPACN-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
SMILESCC(C)CCC(C)Nc1ccc(OCCCCOc2ccc(NC(C)CCC(C)C)cc2)cc1
InChIInChI=1S/C30H48N2O2/c1-23(2)9-11-25(5)31-27-13-17-29(18-14-27)33-21-7-8-22-34-30-19-15-28(16-20-30)32-26(6)12-10-24(3)4/h13-20,23-26,31-32H,7-12,21-22H2,1-6H3
InChIKeyVZOOZPOBIBOKAE-UHFFFAOYSA-N
MW468.73 g/mol
LogP8.40
Rot. Bonds17

About N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline

N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline (PubChem CID 70605379) has the molecular formula C30H48N2O2 and a molecular weight of 468.73 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
PubChem CID70605379
Molecular FormulaC30H48N2O2
Molecular Weight468.73 g/mol
Exact Mass468.37
IUPAC NameN-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
SMILESCC(C)CCC(C)Nc1ccc(OCCCCOc2ccc(NC(C)CCC(C)C)cc2)cc1
InChIInChI=1S/C30H48N2O2/c1-23(2)9-11-25(5)31-27-13-17-29(18-14-27)33-21-7-8-22-34-30-19-15-28(16-20-30)32-26(6)12-10-24(3)4/h13-20,23-26,31-32H,7-12,21-22H2,1-6H3
InChIKeyVZOOZPOBIBOKAE-UHFFFAOYSA-N
XLogP8.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
N-hexan-2-yl-4-propoxyaniline
CID 21311820
4-(2-aminoethoxy)-N-pentan-2-ylaniline
CID 107886099
4-(2-methoxyethoxy)-N-pentan-2-ylaniline
CID 43734198
N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline
CID 161243666
N-butan-2-yl-4-propoxyaniline
CID 21311789
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 19805826
3-N-(4-ethoxyphenyl)butane-1,3-diamine
CID 117027044
2-N-[4-(2-methoxyethoxy)phenyl]propane-1,2-diamine
CID 103388752
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
N-(5-methylhexan-2-yl)-4-methylsulfanylaniline
CID 43110507

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline?
The IUPAC name of N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline (CID 70605379) is N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline.
What is the SMILES notation for N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline?
The canonical SMILES for N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline is CC(C)CCC(C)Nc1ccc(OCCCCOc2ccc(NC(C)CCC(C)C)cc2)cc1.
What is the InChIKey of N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline?
The InChIKey is VZOOZPOBIBOKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O2/c1-23(2)9-11-25(5)31-27-13-17-29(18-14-27)33-21-7-8-22-34-30-19-15-28(16-20-30)32-26(6)12-10-24(3)4/h13-20,23-26,31-32H,7-12,21-22H2,1-6H3.
What are the key properties of N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline?
N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline has a molecular weight of 468.73 g/mol, XLogP of 8.40, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline is sourced from PubChem (CID 70605379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).