(2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine

C15H22ClNO — CID 124570612

IUPAC(2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine
SMILESCOCC[C@H](C)NCC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H22ClNO/c1-12(7-10-18-2)17-11-15(8-9-15)13-3-5-14(16)6-4-13/h3-6,12,17H,7-11H2,1-2H3/t12-/m0/s1
InChIKeySPHBRDJRFPSYHR-LBPRGKRZSA-N
MW267.80 g/mol
LogP3.39
Rot. Bonds7

About (2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine

(2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine (PubChem CID 124570612) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is (2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine
PubChem CID124570612
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name(2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine
SMILESCOCC[C@H](C)NCC1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H22ClNO/c1-12(7-10-18-2)17-11-15(8-9-15)13-3-5-14(16)6-4-13/h3-6,12,17H,7-11H2,1-2H3/t12-/m0/s1
InChIKeySPHBRDJRFPSYHR-LBPRGKRZSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine?
The IUPAC name of (2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine (CID 124570612) is (2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine.
What is the SMILES notation for (2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine?
The canonical SMILES for (2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine is COCC[C@H](C)NCC1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine?
The InChIKey is SPHBRDJRFPSYHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-12(7-10-18-2)17-11-15(8-9-15)13-3-5-14(16)6-4-13/h3-6,12,17H,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine?
(2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine has a molecular weight of 267.80 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-4-methoxybutan-2-amine is sourced from PubChem (CID 124570612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).