1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine

C18H29NO2 — CID 116809940

IUPAC1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCOc1cccc(OC)c1C1(N)CCCC(C(C)C)CC1
InChIInChI=1S/C18H29NO2/c1-13(2)14-7-6-11-18(19,12-10-14)17-15(20-3)8-5-9-16(17)21-4/h5,8-9,13-14H,6-7,10-12,19H2,1-4H3
InChIKeyAJWXMKVZCDYDHZ-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.09
Rot. Bonds4

About 1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine

1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine (PubChem CID 116809940) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine
PubChem CID116809940
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine
SMILESCOc1cccc(OC)c1C1(N)CCCC(C(C)C)CC1
InChIInChI=1S/C18H29NO2/c1-13(2)14-7-6-11-18(19,12-10-14)17-15(20-3)8-5-9-16(17)21-4/h5,8-9,13-14H,6-7,10-12,19H2,1-4H3
InChIKeyAJWXMKVZCDYDHZ-UHFFFAOYSA-N
XLogP4.09
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine (CID 116809940) is 1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine is COc1cccc(OC)c1C1(N)CCCC(C(C)C)CC1.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine?
The InChIKey is AJWXMKVZCDYDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)14-7-6-11-18(19,12-10-14)17-15(20-3)8-5-9-16(17)21-4/h5,8-9,13-14H,6-7,10-12,19H2,1-4H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine?
1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-4-propan-2-ylcycloheptan-1-amine is sourced from PubChem (CID 116809940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).