N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine

C21H32ClNO — CID 42653353

IUPACN-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCCC2(Cc3ccc(Cl)cc3)CCCC2)CCO1
InChIInChI=1S/C21H32ClNO/c1-20(2)16-19(9-14-24-20)23-13-12-21(10-3-4-11-21)15-17-5-7-18(22)8-6-17/h5-8,19,23H,3-4,9-16H2,1-2H3
InChIKeyNEZMUALSXJTYKM-UHFFFAOYSA-N
MW349.95 g/mol
LogP5.38
Rot. Bonds6

About N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine

N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine (PubChem CID 42653353) has the molecular formula C21H32ClNO and a molecular weight of 349.95 g/mol. Its IUPAC name is N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine
PubChem CID42653353
Molecular FormulaC21H32ClNO
Molecular Weight349.95 g/mol
Exact Mass349.22
IUPAC NameN-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCCC2(Cc3ccc(Cl)cc3)CCCC2)CCO1
InChIInChI=1S/C21H32ClNO/c1-20(2)16-19(9-14-24-20)23-13-12-21(10-3-4-11-21)15-17-5-7-18(22)8-6-17/h5-8,19,23H,3-4,9-16H2,1-2H3
InChIKeyNEZMUALSXJTYKM-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.95
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine (CID 42653353) is N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine is CC1(C)CC(NCCC2(Cc3ccc(Cl)cc3)CCCC2)CCO1.
What is the InChIKey of N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine?
The InChIKey is NEZMUALSXJTYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClNO/c1-20(2)16-19(9-14-24-20)23-13-12-21(10-3-4-11-21)15-17-5-7-18(22)8-6-17/h5-8,19,23H,3-4,9-16H2,1-2H3.
What are the key properties of N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine?
N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine has a molecular weight of 349.95 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 42653353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).