1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine

C17H22ClN — CID 79597722

IUPAC1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine
SMILESCNC(CC(C)(C)C)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C17H22ClN/c1-17(2,3)11-16(19-4)14-9-10-15(18)13-8-6-5-7-12(13)14/h5-10,16,19H,11H2,1-4H3
InChIKeyMRINJIIZTXPJMH-UHFFFAOYSA-N
MW275.82 g/mol
LogP5.19
Rot. Bonds3

About 1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine

1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine (PubChem CID 79597722) has the molecular formula C17H22ClN and a molecular weight of 275.82 g/mol. Its IUPAC name is 1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine
PubChem CID79597722
Molecular FormulaC17H22ClN
Molecular Weight275.82 g/mol
Exact Mass275.14
IUPAC Name1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine
SMILESCNC(CC(C)(C)C)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C17H22ClN/c1-17(2,3)11-16(19-4)14-9-10-15(18)13-8-6-5-7-12(13)14/h5-10,16,19H,11H2,1-4H3
InChIKeyMRINJIIZTXPJMH-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.82
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chloronaphthalen-1-yl)-N-methyloctan-1-amine
CID 79591637
1-(1-bromo-2,2-dimethylpropyl)-4-chloronaphthalene
CID 79597822
N,3,3-trimethyl-1-(2-methylphenyl)butan-1-amine
CID 63891299
1-(2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 63892587
1-isoquinolin-4-yl-N,3,3-trimethylbutan-1-amine
CID 63940368
1-(4-chloronaphthalen-1-yl)-2,2-dimethylpropan-1-amine
CID 79597241
N,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 63890866
1-(4-chloronaphthalen-1-yl)-3-methyl-N-propylbutan-1-amine
CID 79596816
1-(4-bromo-3-chloro-2-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 106762511
1-(4-chloronaphthalen-1-yl)-2,2-dimethylbutan-1-amine
CID 79597516
1-chloro-4-(1-chloro-3,4,4-trimethylpentyl)naphthalene
CID 79596839
(1S)-1-(4-chloronaphthalen-1-yl)ethanol
CID 82758359

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine?
The IUPAC name of 1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine (CID 79597722) is 1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine.
What is the SMILES notation for 1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine?
The canonical SMILES for 1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine is CNC(CC(C)(C)C)c1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine?
The InChIKey is MRINJIIZTXPJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN/c1-17(2,3)11-16(19-4)14-9-10-15(18)13-8-6-5-7-12(13)14/h5-10,16,19H,11H2,1-4H3.
What are the key properties of 1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine?
1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine has a molecular weight of 275.82 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloronaphthalen-1-yl)-N,3,3-trimethylbutan-1-amine is sourced from PubChem (CID 79597722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).