N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine

C16H24ClNO — CID 65024952

IUPACN-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine
SMILESClC1CCCCC1CNCCCOc1ccccc1
InChIInChI=1S/C16H24ClNO/c17-16-10-5-4-7-14(16)13-18-11-6-12-19-15-8-2-1-3-9-15/h1-3,8-9,14,16,18H,4-7,10-13H2
InChIKeyPIDWIUYHLMKZML-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.84
Rot. Bonds7

About N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine

N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine (PubChem CID 65024952) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine
PubChem CID65024952
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC NameN-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine
SMILESClC1CCCCC1CNCCCOc1ccccc1
InChIInChI=1S/C16H24ClNO/c17-16-10-5-4-7-14(16)13-18-11-6-12-19-15-8-2-1-3-9-15/h1-3,8-9,14,16,18H,4-7,10-13H2
InChIKeyPIDWIUYHLMKZML-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.84
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-(2-chlorocyclopentyl)propoxybenzene
CID 63461824
N-[[2-(3-phenoxypropyl)cyclohexyl]methyl]propan-1-amine
CID 81026864
N-[(3-chlorocyclobutyl)methyl]-3-phenoxypropan-1-amine
CID 66005855
N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine
CID 114146369
3-phenoxy-N-(thian-2-ylmethyl)propan-1-amine
CID 80600624
3-phenoxy-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106638318
N-(3-phenoxypropyl)cyclohexanamine
CID 60683732
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-(oxan-3-ylmethyl)-3-phenoxypropan-1-amine
CID 62935741
N-[[2-(3-phenoxypropyl)cyclohexyl]methyl]cyclopropanamine
CID 81027435
2-phenoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 79357947
N-(cyclopropylmethyl)-2-(2-phenoxyethoxy)ethanamine
CID 55088293

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine (CID 65024952) is N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine is ClC1CCCCC1CNCCCOc1ccccc1.
What is the InChIKey of N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine?
The InChIKey is PIDWIUYHLMKZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c17-16-10-5-4-7-14(16)13-18-11-6-12-19-15-8-2-1-3-9-15/h1-3,8-9,14,16,18H,4-7,10-13H2.
What are the key properties of N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine?
N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine has a molecular weight of 281.83 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexyl)methyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 65024952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).