N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal

C22H35NO — CID 142281511

IUPACN-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal
SMILESC=C(C)C=O.CCCCCC1CCC(c2ccc(NC)cc2)CC1
InChIInChI=1S/C18H29N.C4H6O/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19-2)14-12-17;1-4(2)3-5/h11-16,19H,3-10H2,1-2H3;3H,1H2,2H3
InChIKeyDUIRNOMMGZWSPY-UHFFFAOYSA-N
MW329.53 g/mol
LogP6.34
Rot. Bonds7

About N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal

N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal (PubChem CID 142281511) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal.

Molecular Properties

Compound NameN-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal
PubChem CID142281511
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC NameN-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal
SMILESC=C(C)C=O.CCCCCC1CCC(c2ccc(NC)cc2)CC1
InChIInChI=1S/C18H29N.C4H6O/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19-2)14-12-17;1-4(2)3-5/h11-16,19H,3-10H2,1-2H3;3H,1H2,2H3
InChIKeyDUIRNOMMGZWSPY-UHFFFAOYSA-N
XLogP6.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal 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

N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal
CID 142282274
4-(4-butylcyclohexyl)-N-methylaniline
CID 21348956
N-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]prop-2-enamide
CID 135214857
N-[4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-methylprop-2-enamide
CID 134245611
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene;N-methylformamide;2-methylprop-1-ene
CID 145235126
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
2-[(dimethylamino)methyl]prop-2-enal;4-(4-heptylcyclohexyl)phenol
CID 142282750
1-(4-heptylcyclohexyl)-4-methoxybenzene;2-(hydroxymethyl)prop-2-enal
CID 142282298
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
nitroxyl;1-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-4-(4-prop-1-en-2-ylphenyl)benzene
CID 142282808

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal?
The IUPAC name of N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal (CID 142281511) is N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal.
What is the SMILES notation for N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal?
The canonical SMILES for N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal is C=C(C)C=O.CCCCCC1CCC(c2ccc(NC)cc2)CC1.
What is the InChIKey of N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal?
The InChIKey is DUIRNOMMGZWSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N.C4H6O/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19-2)14-12-17;1-4(2)3-5/h11-16,19H,3-10H2,1-2H3;3H,1H2,2H3.
What are the key properties of N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal?
N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal has a molecular weight of 329.53 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal is sourced from PubChem (CID 142281511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).