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

C21H33NO — CID 142282274

IUPACN-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal
SMILESC=CC=O.CCCCCC1CCC(c2ccc(NC)cc2)CC1
InChIInChI=1S/C18H29N.C3H4O/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19-2)14-12-17;1-2-3-4/h11-16,19H,3-10H2,1-2H3;2-3H,1H2
InChIKeySTIPFAUMCVXXKC-UHFFFAOYSA-N
MW315.50 g/mol
LogP5.95
Rot. Bonds7

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

N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal (PubChem CID 142282274) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal.

Molecular Properties

Compound NameN-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal
PubChem CID142282274
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC NameN-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal
SMILESC=CC=O.CCCCCC1CCC(c2ccc(NC)cc2)CC1
InChIInChI=1S/C18H29N.C3H4O/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19-2)14-12-17;1-2-3-4/h11-16,19H,3-10H2,1-2H3;2-3H,1H2
InChIKeySTIPFAUMCVXXKC-UHFFFAOYSA-N
XLogP5.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.95
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'}

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Related Compounds

N-methyl-4-(4-pentylcyclohexyl)aniline;2-methylprop-2-enal
CID 142281511
4-(4-butylcyclohexyl)-N-methylaniline
CID 21348956
6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-N-methylnaphthalen-2-amine;prop-2-enal
CID 145234936
N-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]prop-2-enamide
CID 135214857
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-(4-methylcyclohexyl)-4-(4-pentylcyclohexyl)benzene
CID 20538217
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
N-[4-(4-propylcyclohexyl)phenyl]prop-2-enamide
CID 134244970
3-[4-(4-heptylcyclohexyl)phenoxy]propanal
CID 91098007

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal?
The IUPAC name of N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal (CID 142282274) is N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal.
What is the SMILES notation for N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal?
The canonical SMILES for N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal is C=CC=O.CCCCCC1CCC(c2ccc(NC)cc2)CC1.
What is the InChIKey of N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal?
The InChIKey is STIPFAUMCVXXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N.C3H4O/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-13-18(19-2)14-12-17;1-2-3-4/h11-16,19H,3-10H2,1-2H3;2-3H,1H2.
What are the key properties of N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal?
N-methyl-4-(4-pentylcyclohexyl)aniline;prop-2-enal has a molecular weight of 315.50 g/mol, XLogP of 5.95, 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;prop-2-enal is sourced from PubChem (CID 142282274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).