N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine

C22H37NO — CID 54804382

IUPACN-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine
SMILESCCCCCCCOc1ccccc1C(C)NCC1CCCCC1
InChIInChI=1S/C22H37NO/c1-3-4-5-6-12-17-24-22-16-11-10-15-21(22)19(2)23-18-20-13-8-7-9-14-20/h10-11,15-16,19-20,23H,3-9,12-14,17-18H2,1-2H3
InChIKeyOCSIDXJSSMUFSL-UHFFFAOYSA-N
MW331.54 g/mol
LogP6.27
Rot. Bonds11

About N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine

N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine (PubChem CID 54804382) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine
PubChem CID54804382
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC NameN-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine
SMILESCCCCCCCOc1ccccc1C(C)NCC1CCCCC1
InChIInChI=1S/C22H37NO/c1-3-4-5-6-12-17-24-22-16-11-10-15-21(22)19(2)23-18-20-13-8-7-9-14-20/h10-11,15-16,19-20,23H,3-9,12-14,17-18H2,1-2H3
InChIKeyOCSIDXJSSMUFSL-UHFFFAOYSA-N
XLogP6.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine
CID 54807415
1-(2-butan-2-yloxyphenyl)-N-(cyclohexylmethyl)ethanamine
CID 54804387
N-(cyclopropylmethyl)-1-[2-(2-phenoxyethoxy)phenyl]ethanamine
CID 54804997
N-(cyclopropylmethyl)-1-[2-(2-phenylethoxy)phenyl]ethanamine
CID 54804998
1-(2-heptoxyphenyl)-N-(2-phenylethyl)ethanamine
CID 54804755
1-(2-hexoxyphenyl)-N-(2-phenylethyl)ethanamine
CID 54804864
1-(8-cyclopentyloctoxy)-2-nonoxybenzene
CID 173313671
N-(2-cyclopentylethyl)-1-(2-ethoxyphenyl)ethanamine
CID 54932052
(1S)-1-(2-octoxyphenyl)ethanamine
CID 78944069
(1S)-1-(2-heptoxyphenyl)ethanamine
CID 78936557
1-octoxy-2-propan-2-ylbenzene
CID 64765685
(1R)-1-(2-bromophenyl)-N-(cyclohexylmethyl)ethanamine
CID 81383462

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine?
The IUPAC name of N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine (CID 54804382) is N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine?
The canonical SMILES for N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine is CCCCCCCOc1ccccc1C(C)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine?
The InChIKey is OCSIDXJSSMUFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO/c1-3-4-5-6-12-17-24-22-16-11-10-15-21(22)19(2)23-18-20-13-8-7-9-14-20/h10-11,15-16,19-20,23H,3-9,12-14,17-18H2,1-2H3.
What are the key properties of N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine?
N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine has a molecular weight of 331.54 g/mol, XLogP of 6.27, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-1-(2-heptoxyphenyl)ethanamine is sourced from PubChem (CID 54804382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).