3-chloro-N-(2-phenoxyethyl)butan-1-amine

C12H18ClNO — CID 65024522

IUPAC3-chloro-N-(2-phenoxyethyl)butan-1-amine
SMILESCC(Cl)CCNCCOc1ccccc1
InChIInChI=1S/C12H18ClNO/c1-11(13)7-8-14-9-10-15-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyFTPOAKXJJQAUND-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.67
Rot. Bonds7

About 3-chloro-N-(2-phenoxyethyl)butan-1-amine

3-chloro-N-(2-phenoxyethyl)butan-1-amine (PubChem CID 65024522) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-chloro-N-(2-phenoxyethyl)butan-1-amine.

Molecular Properties

Compound Name3-chloro-N-(2-phenoxyethyl)butan-1-amine
PubChem CID65024522
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name3-chloro-N-(2-phenoxyethyl)butan-1-amine
SMILESCC(Cl)CCNCCOc1ccccc1
InChIInChI=1S/C12H18ClNO/c1-11(13)7-8-14-9-10-15-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyFTPOAKXJJQAUND-UHFFFAOYSA-N
XLogP2.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.67
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

4-chloro-N-(3-phenoxypropyl)pentan-1-amine
CID 106122013
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
N-(2-phenoxyethyl)-3-propan-2-yloxypropan-1-amine
CID 60691183
7-methyl-N-(3-phenoxypropyl)octan-1-amine
CID 103604921
2,3-dimethyl-N-(2-phenoxyethyl)butan-1-amine
CID 64571109
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[2-(4-methylphenoxy)ethyl]-2-phenoxyethanamine;hydrochloride
CID 18793114
1-(2-phenoxyethylamino)propane-2-thiol;hydrochloride
CID 24843389
N'-(2-methylpropyl)-N-(3-phenoxypropyl)ethane-1,2-diamine
CID 113405493
3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine
CID 81094197
N-(2-fluoroethyl)-2-phenoxyethanamine
CID 80694190
2-(2-chloroethoxy)-N-(2-phenoxyethyl)ethanamine
CID 65024254

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-phenoxyethyl)butan-1-amine?
The IUPAC name of 3-chloro-N-(2-phenoxyethyl)butan-1-amine (CID 65024522) is 3-chloro-N-(2-phenoxyethyl)butan-1-amine.
What is the SMILES notation for 3-chloro-N-(2-phenoxyethyl)butan-1-amine?
The canonical SMILES for 3-chloro-N-(2-phenoxyethyl)butan-1-amine is CC(Cl)CCNCCOc1ccccc1.
What is the InChIKey of 3-chloro-N-(2-phenoxyethyl)butan-1-amine?
The InChIKey is FTPOAKXJJQAUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-11(13)7-8-14-9-10-15-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3.
What are the key properties of 3-chloro-N-(2-phenoxyethyl)butan-1-amine?
3-chloro-N-(2-phenoxyethyl)butan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-phenoxyethyl)butan-1-amine is sourced from PubChem (CID 65024522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).