N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine

C14H20ClNO — CID 66005855

IUPACN-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine
SMILESClC1CC(CNCCCOc2ccccc2)C1
InChIInChI=1S/C14H20ClNO/c15-13-9-12(10-13)11-16-7-4-8-17-14-5-2-1-3-6-14/h1-3,5-6,12-13,16H,4,7-11H2
InChIKeyOKANVXZEWSGKNL-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.06
Rot. Bonds7

About N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine

N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine (PubChem CID 66005855) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine
PubChem CID66005855
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC NameN-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine
SMILESClC1CC(CNCCCOc2ccccc2)C1
InChIInChI=1S/C14H20ClNO/c15-13-9-12(10-13)11-16-7-4-8-17-14-5-2-1-3-6-14/h1-3,5-6,12-13,16H,4,7-11H2
InChIKeyOKANVXZEWSGKNL-UHFFFAOYSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.06
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

N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine
CID 114146369
N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine
CID 65024952
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-(oxan-3-ylmethyl)-3-phenoxypropan-1-amine
CID 62935741
2-(cyclopropylmethylamino)-N-(3-phenoxypropyl)acetamide
CID 62380963
N-(cyclopropylmethyl)-2-(2-phenoxyethoxy)ethanamine
CID 55088293
N-(cyclohex-3-en-1-ylmethyl)-2-phenoxyethanamine
CID 55021286
3-phenoxy-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106638318
2-phenoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 79357947
N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine
CID 155552821
3-amino-N-(3-phenoxypropyl)cyclopentane-1-carboxamide;hydrochloride
CID 119694903
3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine
CID 80600624

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine (CID 66005855) is N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine is ClC1CC(CNCCCOc2ccccc2)C1.
What is the InChIKey of N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine?
The InChIKey is OKANVXZEWSGKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c15-13-9-12(10-13)11-16-7-4-8-17-14-5-2-1-3-6-14/h1-3,5-6,12-13,16H,4,7-11H2.
What are the key properties of N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine?
N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine has a molecular weight of 253.77 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 66005855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).