1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol

C15H31NO — CID 65115663

IUPAC1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol
SMILESCCCCCC(C)NCC1(O)CCC(C)CC1
InChIInChI=1S/C15H31NO/c1-4-5-6-7-14(3)16-12-15(17)10-8-13(2)9-11-15/h13-14,16-17H,4-12H2,1-3H3
InChIKeyJLBCOZCIVBKUIQ-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.49
Rot. Bonds7

About 1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol

1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol (PubChem CID 65115663) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is 1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol
PubChem CID65115663
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Name1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol
SMILESCCCCCC(C)NCC1(O)CCC(C)CC1
InChIInChI=1S/C15H31NO/c1-4-5-6-7-14(3)16-12-15(17)10-8-13(2)9-11-15/h13-14,16-17H,4-12H2,1-3H3
InChIKeyJLBCOZCIVBKUIQ-UHFFFAOYSA-N
XLogP3.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of 1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol (CID 65115663) is 1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol is CCCCCC(C)NCC1(O)CCC(C)CC1.
What is the InChIKey of 1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol?
The InChIKey is JLBCOZCIVBKUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO/c1-4-5-6-7-14(3)16-12-15(17)10-8-13(2)9-11-15/h13-14,16-17H,4-12H2,1-3H3.
What are the key properties of 1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol?
1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol has a molecular weight of 241.42 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(heptan-2-ylamino)methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 65115663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).