N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol

C18H41NO2 — CID 19890048

IUPACN-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol
SMILESCCC(C)(O)CO.CCCCCCN(C)CCCCCC
InChIInChI=1S/C13H29N.C5H12O2/c1-4-6-8-10-12-14(3)13-11-9-7-5-2;1-3-5(2,7)4-6/h4-13H2,1-3H3;6-7H,3-4H2,1-2H3
InChIKeyBSSDHZRHSHZNNV-UHFFFAOYSA-N
MW303.53 g/mol
LogP4.22
Rot. Bonds12

About N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol

N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol (PubChem CID 19890048) has the molecular formula C18H41NO2 and a molecular weight of 303.53 g/mol. Its IUPAC name is N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol.

Molecular Properties

Compound NameN-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol
PubChem CID19890048
Molecular FormulaC18H41NO2
Molecular Weight303.53 g/mol
Exact Mass303.31
IUPAC NameN-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol
SMILESCCC(C)(O)CO.CCCCCCN(C)CCCCCC
InChIInChI=1S/C13H29N.C5H12O2/c1-4-6-8-10-12-14(3)13-11-9-7-5-2;1-3-5(2,7)4-6/h4-13H2,1-3H3;6-7H,3-4H2,1-2H3
InChIKeyBSSDHZRHSHZNNV-UHFFFAOYSA-N
XLogP4.22
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol?
The IUPAC name of N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol (CID 19890048) is N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol.
What is the SMILES notation for N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol?
The canonical SMILES for N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol is CCC(C)(O)CO.CCCCCCN(C)CCCCCC.
What is the InChIKey of N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol?
The InChIKey is BSSDHZRHSHZNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N.C5H12O2/c1-4-6-8-10-12-14(3)13-11-9-7-5-2;1-3-5(2,7)4-6/h4-13H2,1-3H3;6-7H,3-4H2,1-2H3.
What are the key properties of N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol?
N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol has a molecular weight of 303.53 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-methylhexan-1-amine;2-methylbutane-1,2-diol is sourced from PubChem (CID 19890048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).