2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol

C21H43NO — CID 150860248

IUPAC2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol
SMILESCCCCCCCC(NCC1CCCCCC1O)C(CC)CC
InChIInChI=1S/C21H43NO/c1-4-7-8-9-12-15-20(18(5-2)6-3)22-17-19-14-11-10-13-16-21(19)23/h18-23H,4-17H2,1-3H3
InChIKeyKRVWLSSBGJNPIV-UHFFFAOYSA-N
MW325.58 g/mol
LogP5.68
Rot. Bonds12

About 2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol

2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol (PubChem CID 150860248) has the molecular formula C21H43NO and a molecular weight of 325.58 g/mol. Its IUPAC name is 2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol
PubChem CID150860248
Molecular FormulaC21H43NO
Molecular Weight325.58 g/mol
Exact Mass325.33
IUPAC Name2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol
SMILESCCCCCCCC(NCC1CCCCCC1O)C(CC)CC
InChIInChI=1S/C21H43NO/c1-4-7-8-9-12-15-20(18(5-2)6-3)22-17-19-14-11-10-13-16-21(19)23/h18-23H,4-17H2,1-3H3
InChIKeyKRVWLSSBGJNPIV-UHFFFAOYSA-N
XLogP5.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.58
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Paecilaminol
CID 10236627
(3S,4S,5R)-4-amino-3-methylicosan-5-ol
CID 9967180
2-Methyl-8-azabicyclo(3.2.1)octan-3-ol
CID 76223930
7-(Ethylamino)-3-(4-fluoropentyl)cyclononan-1-ol
CID 123687092
Cyclohexanol, 2-[[(1-methyloctyl)amino]methyl]-
CID 64929242
[2-(4,4,4-Trifluorobutan-2-ylamino)cycloheptyl]methanol
CID 109959871
2-(6-Methylpiperidin-2-yl)cyclooctan-1-ol
CID 335679
3-Cyclohexyl-3-[(propan-2-yl)amino]propan-1-ol
CID 54593688
(2S,3S)-2-amino-1-cyclohexyl-5-(cyclohexylamino)pentan-3-ol
CID 11243040
cis-(1R,2S)-2-[(propan-2-ylamino)methyl]cyclohexan-1-ol
CID 12724502
trans-(1R,2R)-2-[(propan-2-ylamino)methyl]cyclohexan-1-ol
CID 12724503
2-[(Propan-2-ylamino)methyl]cyclohexan-1-ol
CID 12724504

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol?
The IUPAC name of 2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol (CID 150860248) is 2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol?
The canonical SMILES for 2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol is CCCCCCCC(NCC1CCCCCC1O)C(CC)CC.
What is the InChIKey of 2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol?
The InChIKey is KRVWLSSBGJNPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO/c1-4-7-8-9-12-15-20(18(5-2)6-3)22-17-19-14-11-10-13-16-21(19)23/h18-23H,4-17H2,1-3H3.
What are the key properties of 2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol?
2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol has a molecular weight of 325.58 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylundecan-4-ylamino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 150860248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).