4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine

C17H22ClN — CID 79596780

IUPAC4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCc1ccc(Cl)c2ccccc12
InChIInChI=1S/C17H22ClN/c1-13(2)19-12-6-5-7-14-10-11-17(18)16-9-4-3-8-15(14)16/h3-4,8-11,13,19H,5-7,12H2,1-2H3
InChIKeyOVAJBAYUAKUGFY-UHFFFAOYSA-N
MW275.82 g/mol
LogP4.81
Rot. Bonds6

About 4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine

4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine (PubChem CID 79596780) has the molecular formula C17H22ClN and a molecular weight of 275.82 g/mol. Its IUPAC name is 4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine
PubChem CID79596780
Molecular FormulaC17H22ClN
Molecular Weight275.82 g/mol
Exact Mass275.14
IUPAC Name4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCc1ccc(Cl)c2ccccc12
InChIInChI=1S/C17H22ClN/c1-13(2)19-12-6-5-7-14-10-11-17(18)16-9-4-3-8-15(14)16/h3-4,8-11,13,19H,5-7,12H2,1-2H3
InChIKeyOVAJBAYUAKUGFY-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.82
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluoronaphthalen-1-yl)-N-propan-2-ylpentan-1-amine
CID 65305205
4-(4-chloronaphthalen-1-yl)-N-ethylbutan-1-amine
CID 79597058
6-(4-chloronaphthalen-1-yl)-N-propylhexan-1-amine
CID 79593269
5-(4-chloronaphthalen-1-yl)-N-(2-methoxyethyl)pentan-1-amine
CID 79593271
4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
CID 102620448
6-(1-benzothiophen-3-yl)-N-propan-2-ylhexan-1-amine
CID 65308616
1-chloro-4-[(4-chloronaphthalen-1-yl)methyl]naphthalene
CID 172751117
N'-[(2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylbutane-1,4-diamine
CID 61417488
N-[2-(7-chloro-1-benzofuran-3-yl)ethyl]propan-2-amine
CID 81047320
2-[2-(4-chloronaphthalen-1-yl)ethoxy]-N-ethylethanamine
CID 79597128
3-phenyl-N-propan-2-ylpropan-1-amine
CID 11412689
N-[2-[2-(4-fluoronaphthalen-1-yl)ethoxy]ethyl]propan-2-amine
CID 65305034

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine (CID 79596780) is 4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine is CC(C)NCCCCc1ccc(Cl)c2ccccc12.
What is the InChIKey of 4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine?
The InChIKey is OVAJBAYUAKUGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN/c1-13(2)19-12-6-5-7-14-10-11-17(18)16-9-4-3-8-15(14)16/h3-4,8-11,13,19H,5-7,12H2,1-2H3.
What are the key properties of 4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine?
4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine has a molecular weight of 275.82 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloronaphthalen-1-yl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 79596780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).