1-chloro-N-(3-phenoxypropyl)propan-2-amine

C12H18ClNO — CID 65026073

IUPAC1-chloro-N-(3-phenoxypropyl)propan-2-amine
SMILESCC(CCl)NCCCOc1ccccc1
InChIInChI=1S/C12H18ClNO/c1-11(10-13)14-8-5-9-15-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3
InChIKeyMCRWQBXVHWRCIC-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.67
Rot. Bonds7

About 1-chloro-N-(3-phenoxypropyl)propan-2-amine

1-chloro-N-(3-phenoxypropyl)propan-2-amine (PubChem CID 65026073) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 1-chloro-N-(3-phenoxypropyl)propan-2-amine.

Molecular Properties

Compound Name1-chloro-N-(3-phenoxypropyl)propan-2-amine
PubChem CID65026073
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name1-chloro-N-(3-phenoxypropyl)propan-2-amine
SMILESCC(CCl)NCCCOc1ccccc1
InChIInChI=1S/C12H18ClNO/c1-11(10-13)14-8-5-9-15-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3
InChIKeyMCRWQBXVHWRCIC-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-methyl-N-(3-phenoxypropyl)pentan-2-amine
CID 62380766
2,4-dimethyl-N-(3-phenoxypropyl)pentan-3-amine
CID 112743218
N-(2-phenoxyethyl)octan-2-amine
CID 60689825
N-[2-(4-phenoxyphenoxy)ethyl]butan-2-amine
CID 63504622
N-[1-(3,4-dimethylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 63476953
N-(3-phenoxypropyl)-1-pyrazol-1-ylpropan-2-amine
CID 60765949
3-phenoxy-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81409698
N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126
N-methyl-3-phenoxypropan-1-amine
CID 22067856
4-chloro-N-(3-phenoxypropyl)pentan-1-amine
CID 106122013
N-[(1R)-1-(2-bromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 81383584
1,1-difluoro-N-(2-phenoxyethyl)propan-2-amine
CID 102869382

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(3-phenoxypropyl)propan-2-amine?
The IUPAC name of 1-chloro-N-(3-phenoxypropyl)propan-2-amine (CID 65026073) is 1-chloro-N-(3-phenoxypropyl)propan-2-amine.
What is the SMILES notation for 1-chloro-N-(3-phenoxypropyl)propan-2-amine?
The canonical SMILES for 1-chloro-N-(3-phenoxypropyl)propan-2-amine is CC(CCl)NCCCOc1ccccc1.
What is the InChIKey of 1-chloro-N-(3-phenoxypropyl)propan-2-amine?
The InChIKey is MCRWQBXVHWRCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-11(10-13)14-8-5-9-15-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3.
What are the key properties of 1-chloro-N-(3-phenoxypropyl)propan-2-amine?
1-chloro-N-(3-phenoxypropyl)propan-2-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 1-chloro-N-(3-phenoxypropyl)propan-2-amine is sourced from PubChem (CID 65026073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).