N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine

C18H29NO2 — CID 65082764

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine
SMILESCOc1ccc(CNC2CCCC(C)(C)CC2)cc1OC
InChIInChI=1S/C18H29NO2/c1-18(2)10-5-6-15(9-11-18)19-13-14-7-8-16(20-3)17(12-14)21-4/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3
InChIKeyOCYCHGPJPZJCDQ-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.15
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine

N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine (PubChem CID 65082764) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine
PubChem CID65082764
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine
SMILESCOc1ccc(CNC2CCCC(C)(C)CC2)cc1OC
InChIInChI=1S/C18H29NO2/c1-18(2)10-5-6-15(9-11-18)19-13-14-7-8-16(20-3)17(12-14)21-4/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3
InChIKeyOCYCHGPJPZJCDQ-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,3-dimethylcyclopentan-1-amine
CID 115881518
N-[[3-methoxy-4-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 104646908
1-N-[(3,4-dimethoxyphenyl)methyl]cyclohexane-1,3-diamine
CID 79458725
N-[[4-(cyclopentylmethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
CID 61344979
N-[(3,4-dimethoxyphenyl)methyl]oxan-3-amine
CID 63360173
N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]cyclopropanamine
CID 43560119
N-[[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methyl]cyclopropanamine
CID 114524710
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine
CID 4721038
N-[(4-bromo-3-methoxyphenyl)methyl]cyclobutanamine
CID 117219999
N-[(4-chloro-3-methoxyphenyl)methyl]cyclooctanamine
CID 21435425
4,4-dimethyl-N-[(4-propan-2-ylphenyl)methyl]cycloheptan-1-amine
CID 65083512
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]cyclopropanamine
CID 60881685

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine (CID 65082764) is N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine is COc1ccc(CNC2CCCC(C)(C)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine?
The InChIKey is OCYCHGPJPZJCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-18(2)10-5-6-15(9-11-18)19-13-14-7-8-16(20-3)17(12-14)21-4/h7-8,12,15,19H,5-6,9-11,13H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 4.15, 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)methyl]-4,4-dimethylcycloheptan-1-amine is sourced from PubChem (CID 65082764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).