N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine

C16H22ClNO — CID 114619759

IUPACN-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(OC2C=CCCC2)c(Cl)c1
InChIInChI=1S/C16H22ClNO/c1-2-10-18-12-13-8-9-16(15(17)11-13)19-14-6-4-3-5-7-14/h4,6,8-9,11,14,18H,2-3,5,7,10,12H2,1H3
InChIKeyBFBLOCZIJHYGAK-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.33
Rot. Bonds6

About N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine

N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine (PubChem CID 114619759) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine
PubChem CID114619759
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(OC2C=CCCC2)c(Cl)c1
InChIInChI=1S/C16H22ClNO/c1-2-10-18-12-13-8-9-16(15(17)11-13)19-14-6-4-3-5-7-14/h4,6,8-9,11,14,18H,2-3,5,7,10,12H2,1H3
InChIKeyBFBLOCZIJHYGAK-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63499759
N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine
CID 114619872
N-[(3,5-dibromo-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine
CID 107742500
N-[(2-cyclohex-2-en-1-yloxy-4-methoxyphenyl)methyl]propan-1-amine
CID 114619741
N-[[3-[(1R)-cyclohex-2-en-1-yl]oxy-4-methoxyphenyl]methyl]-2-(4-methylphenyl)ethanamine
CID 68855286
N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine
CID 114619629
N-[1-(5-chloro-2-cyclohex-2-en-1-yloxyphenyl)ethyl]propan-1-amine
CID 114619767
N-[(3-bromo-4-cyclopentyloxyphenyl)methyl]propan-1-amine
CID 63045521
N-[(3-bromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 63501039
N-[(4-cyclohex-2-en-1-yloxy-3-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 107688657
N-[(2-cyclohex-2-en-1-yloxy-3-ethoxyphenyl)methyl]propan-1-amine
CID 114619678
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine (CID 114619759) is N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine is CCCNCc1ccc(OC2C=CCCC2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine?
The InChIKey is BFBLOCZIJHYGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-2-10-18-12-13-8-9-16(15(17)11-13)19-14-6-4-3-5-7-14/h4,6,8-9,11,14,18H,2-3,5,7,10,12H2,1H3.
What are the key properties of N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine?
N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 279.81 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 114619759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).