N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine

C16H21NO — CID 94074251

IUPACN-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
SMILESC#CCOc1cccc(CNC2CCCCC2)c1
InChIInChI=1S/C16H21NO/c1-2-11-18-16-10-6-7-14(12-16)13-17-15-8-4-3-5-9-15/h1,6-7,10,12,15,17H,3-5,8-9,11,13H2
InChIKeyPEKBDNFIVVLFAC-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.12
Rot. Bonds5

About N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine

N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine (PubChem CID 94074251) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
PubChem CID94074251
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC NameN-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
SMILESC#CCOc1cccc(CNC2CCCCC2)c1
InChIInChI=1S/C16H21NO/c1-2-11-18-16-10-6-7-14(12-16)13-17-15-8-4-3-5-9-15/h1,6-7,10,12,15,17H,3-5,8-9,11,13H2
InChIKeyPEKBDNFIVVLFAC-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-propoxyphenyl)methyl]cycloheptanamine
CID 29222103
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
N-[(3-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82927729
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721424
N-[(3-pyrimidin-2-yloxyphenyl)methyl]cycloheptanamine
CID 17213620
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
CID 17295058
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 17055072
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259
N-[[3-(2-ethoxyethoxy)phenyl]methyl]cyclopentanamine
CID 54798922
4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide
CID 43791650
1-cyclopentyl-3-[3-[(cyclopropylamino)methyl]phenoxy]propan-2-ol
CID 103156399

Frequently Asked Questions

What is the IUPAC name of N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine?
The IUPAC name of N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine (CID 94074251) is N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine?
The canonical SMILES for N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine is C#CCOc1cccc(CNC2CCCCC2)c1.
What is the InChIKey of N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine?
The InChIKey is PEKBDNFIVVLFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-11-18-16-10-6-7-14(12-16)13-17-15-8-4-3-5-9-15/h1,6-7,10,12,15,17H,3-5,8-9,11,13H2.
What are the key properties of N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine?
N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine has a molecular weight of 243.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine is sourced from PubChem (CID 94074251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).