N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine

C18H29NO2 — CID 65087618

IUPACN-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCOc1ccc(NC2CCCC(C(C)C)CC2)cc1OC
InChIInChI=1S/C18H29NO2/c1-13(2)14-6-5-7-15(9-8-14)19-16-10-11-17(20-3)18(12-16)21-4/h10-15,19H,5-9H2,1-4H3
InChIKeyFVHNVRBNEZAZAX-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.72
Rot. Bonds5

About N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine

N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine (PubChem CID 65087618) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine
PubChem CID65087618
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCOc1ccc(NC2CCCC(C(C)C)CC2)cc1OC
InChIInChI=1S/C18H29NO2/c1-13(2)14-6-5-7-15(9-8-14)19-16-10-11-17(20-3)18(12-16)21-4/h10-15,19H,5-9H2,1-4H3
InChIKeyFVHNVRBNEZAZAX-UHFFFAOYSA-N
XLogP4.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65091463
4-bromo-3-methoxy-N-(4-propan-2-ylcyclohexyl)aniline
CID 82858349
4-(3,4-dimethoxyanilino)cyclohexan-1-ol
CID 82539356
N-cyclopentyl-3-ethoxy-4-methoxyaniline
CID 43729865
N-[4-(4-methoxy-3-propan-2-yloxyanilino)cyclohexyl]acetamide
CID 99635767
N-(3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65087459
N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 65087519
3-bromo-N-cyclopentyl-4-methoxyaniline
CID 63999867
4-(3-ethoxy-4-methoxyanilino)cyclohexan-1-ol
CID 106594039
5-[(4-propan-2-ylcycloheptyl)amino]-1,3-dihydrobenzimidazol-2-one
CID 65087780
[2-ethoxy-5-[(4-propan-2-ylcyclohexyl)amino]phenyl]methanol
CID 62708979
4-N-cyclooctyl-2-methoxybenzene-1,4-diamine
CID 63672291

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine (CID 65087618) is N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine is COc1ccc(NC2CCCC(C(C)C)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is FVHNVRBNEZAZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)14-6-5-7-15(9-8-14)19-16-10-11-17(20-3)18(12-16)21-4/h10-15,19H,5-9H2,1-4H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine?
N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 65087618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).