N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine

C15H24ClN — CID 167264738

IUPACN-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine
SMILESCc1c(Cl)cccc1[C@@H](C)NCCC(C)(C)C
InChIInChI=1S/C15H24ClN/c1-11-13(7-6-8-14(11)16)12(2)17-10-9-15(3,4)5/h6-8,12,17H,9-10H2,1-5H3/t12-/m1/s1
InChIKeyIRDLJDSMJASWPP-GFCCVEGCSA-N
MW253.82 g/mol
LogP4.74
Rot. Bonds4

About N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine

N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine (PubChem CID 167264738) has the molecular formula C15H24ClN and a molecular weight of 253.82 g/mol. Its IUPAC name is N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine
PubChem CID167264738
Molecular FormulaC15H24ClN
Molecular Weight253.82 g/mol
Exact Mass253.16
IUPAC NameN-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine
SMILESCc1c(Cl)cccc1[C@@H](C)NCCC(C)(C)C
InChIInChI=1S/C15H24ClN/c1-11-13(7-6-8-14(11)16)12(2)17-10-9-15(3,4)5/h6-8,12,17H,9-10H2,1-5H3/t12-/m1/s1
InChIKeyIRDLJDSMJASWPP-GFCCVEGCSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.82
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 81375562
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209435
(1S)-1-(3-chloro-2-methylphenyl)-N-methylethanamine
CID 96656380
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81379336
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
(R)-N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 162452443
N-[1-(2-chlorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166997
N-[(1R)-1-(2-chlorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 81377388
3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butan-1-amine
CID 63438479
3,3-dimethyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
CID 81398667
N-[1-(2-chlorophenyl)propan-2-yl]-3,3-dimethylbutan-1-amine
CID 62964473

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine (CID 167264738) is N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine is Cc1c(Cl)cccc1[C@@H](C)NCCC(C)(C)C.
What is the InChIKey of N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is IRDLJDSMJASWPP-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H24ClN/c1-11-13(7-6-8-14(11)16)12(2)17-10-9-15(3,4)5/h6-8,12,17H,9-10H2,1-5H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine?
N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 253.82 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chloro-2-methylphenyl)ethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 167264738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).