3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine

C16H20ClNO — CID 106242289

IUPAC3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine
SMILESCOCC(Cl)CCNCc1cccc2ccccc12
InChIInChI=1S/C16H20ClNO/c1-19-12-15(17)9-10-18-11-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15,18H,9-12H2,1H3
InChIKeyCCJUEQHNDGQDJZ-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.57
Rot. Bonds7

About 3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine

3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine (PubChem CID 106242289) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine
PubChem CID106242289
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine
SMILESCOCC(Cl)CCNCc1cccc2ccccc12
InChIInChI=1S/C16H20ClNO/c1-19-12-15(17)9-10-18-11-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15,18H,9-12H2,1H3
InChIKeyCCJUEQHNDGQDJZ-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]butan-1-amine
CID 106242618
3-chloro-4-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]butan-1-amine
CID 106242391
3-chloro-N-[(2,6-difluorophenyl)methyl]-4-methoxybutan-1-amine
CID 106242412
2-(3-methoxypropoxy)-N-(naphthalen-1-ylmethyl)ethanamine
CID 103178918
N-(2-chloro-3-methoxypropyl)-2-naphthalen-1-ylacetamide
CID 114298908
N,N'-bis[2-(naphthalen-1-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11766966
5-(naphthalen-1-ylmethylamino)pentan-2-ol
CID 107267647
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114162976
7-methyl-N-(naphthalen-1-ylmethyl)octan-1-amine
CID 28528182
3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114163014
N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine
CID 102025774

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine?
The IUPAC name of 3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine (CID 106242289) is 3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine.
What is the SMILES notation for 3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine?
The canonical SMILES for 3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine is COCC(Cl)CCNCc1cccc2ccccc12.
What is the InChIKey of 3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine?
The InChIKey is CCJUEQHNDGQDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-19-12-15(17)9-10-18-11-14-7-4-6-13-5-2-3-8-16(13)14/h2-8,15,18H,9-12H2,1H3.
What are the key properties of 3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine?
3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine has a molecular weight of 277.80 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(naphthalen-1-ylmethyl)butan-1-amine is sourced from PubChem (CID 106242289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).