1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol

C19H29NO — CID 142104202

IUPAC1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol
SMILESCCC=C(O)N(CC1CCC(C)CC1)c1cccc(C)c1
InChIInChI=1S/C19H29NO/c1-4-6-19(21)20(18-8-5-7-16(3)13-18)14-17-11-9-15(2)10-12-17/h5-8,13,15,17,21H,4,9-12,14H2,1-3H3
InChIKeyKFKOGTGOGOJBTD-UHFFFAOYSA-N
MW287.45 g/mol
LogP5.44
Rot. Bonds5

About 1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol

1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol (PubChem CID 142104202) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol.

Molecular Properties

Compound Name1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol
PubChem CID142104202
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol
SMILESCCC=C(O)N(CC1CCC(C)CC1)c1cccc(C)c1
InChIInChI=1S/C19H29NO/c1-4-6-19(21)20(18-8-5-7-16(3)13-18)14-17-11-9-15(2)10-12-17/h5-8,13,15,17,21H,4,9-12,14H2,1-3H3
InChIKeyKFKOGTGOGOJBTD-UHFFFAOYSA-N
XLogP5.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl-(3-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782796
1-methyl-3-[[4-(4-methylcyclohexyl)cyclohexyl]methyl]benzene
CID 158679875
ethane;methylcyclopropane;1,3-xylene
CID 142338532
1-methyl-3-[(3-methylcyclopentyl)methyl]benzene
CID 123940135
1-methyl-3-[1-[4-[(4-methylcyclohexyl)methyl]phenyl]ethenyl]benzene
CID 142035301
N-ethyl-N-[(3E)-hexa-1,3-dien-2-yl]-3-methylaniline
CID 146424410
(2S)-1-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 28510403
N-[(2-amino-5-methylcyclohexyl)methyl]-N-ethyl-3-methylaniline
CID 63495505
2-[cyclopropyl-[ethyl-(3-methylphenyl)carbamoyl]amino]acetic acid
CID 61206742
2-cyclopropyl-1-ethyl-1-(3-methylphenyl)guanidine
CID 62361894
N-ethyl-N-(3-methylphenyl)cyclohexanecarboxamide
CID 533210
N-ethyl-3-methyl-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 102778923

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol?
The IUPAC name of 1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol (CID 142104202) is 1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol.
What is the SMILES notation for 1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol?
The canonical SMILES for 1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol is CCC=C(O)N(CC1CCC(C)CC1)c1cccc(C)c1.
What is the InChIKey of 1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol?
The InChIKey is KFKOGTGOGOJBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-4-6-19(21)20(18-8-5-7-16(3)13-18)14-17-11-9-15(2)10-12-17/h5-8,13,15,17,21H,4,9-12,14H2,1-3H3.
What are the key properties of 1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol?
1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol has a molecular weight of 287.45 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-N-[(4-methylcyclohexyl)methyl]anilino]but-1-en-1-ol is sourced from PubChem (CID 142104202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).