3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine

C12H18ClNO — CID 65024523

IUPAC3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine
SMILESCOc1cccc(CNCCC(C)Cl)c1
InChIInChI=1S/C12H18ClNO/c1-10(13)6-7-14-9-11-4-3-5-12(8-11)15-2/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyDSMWGVKYDCPQSE-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.80
Rot. Bonds6

About 3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine

3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine (PubChem CID 65024523) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine
PubChem CID65024523
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine
SMILESCOc1cccc(CNCCC(C)Cl)c1
InChIInChI=1S/C12H18ClNO/c1-10(13)6-7-14-9-11-4-3-5-12(8-11)15-2/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyDSMWGVKYDCPQSE-UHFFFAOYSA-N
XLogP2.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.80
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

(2R)-N-[(3-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 93345240
1-[2-[(3-methoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721134
(3S)-1-N-[(3-methoxyphenyl)methyl]-4-phenylbutane-1,3-diamine
CID 69321534
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
3-[(3-methoxyphenyl)methylamino]propane-1-thiol
CID 115224939
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
N'-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239709
N-[(3-methoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3575354
3-bromo-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 114293504
N'-[2-[2-[2-[(3-methoxyphenyl)methylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69239417
1-N-[(3-methoxyphenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205422
4-iodo-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 106844685

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine (CID 65024523) is 3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine is COc1cccc(CNCCC(C)Cl)c1.
What is the InChIKey of 3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine?
The InChIKey is DSMWGVKYDCPQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-10(13)6-7-14-9-11-4-3-5-12(8-11)15-2/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine?
3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 65024523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).