dihexylcarbamic acid;N-hexylhexan-1-amine

C25H54N2O2 — CID 174945078

IUPACdihexylcarbamic acid;N-hexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)C(=O)O.CCCCCCNCCCCCC
InChIInChI=1S/C13H27NO2.C12H27N/c1-3-5-7-9-11-14(13(15)16)12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3,(H,15,16);13H,3-12H2,1-2H3
InChIKeyKCNBTFYHLJZQBE-UHFFFAOYSA-N
MW414.72 g/mol
LogP7.86
Rot. Bonds20

About dihexylcarbamic acid;N-hexylhexan-1-amine

dihexylcarbamic acid;N-hexylhexan-1-amine (PubChem CID 174945078) has the molecular formula C25H54N2O2 and a molecular weight of 414.72 g/mol. Its IUPAC name is dihexylcarbamic acid;N-hexylhexan-1-amine.

Molecular Properties

Compound Namedihexylcarbamic acid;N-hexylhexan-1-amine
PubChem CID174945078
Molecular FormulaC25H54N2O2
Molecular Weight414.72 g/mol
Exact Mass414.42
IUPAC Namedihexylcarbamic acid;N-hexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)C(=O)O.CCCCCCNCCCCCC
InChIInChI=1S/C13H27NO2.C12H27N/c1-3-5-7-9-11-14(13(15)16)12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3,(H,15,16);13H,3-12H2,1-2H3
InChIKeyKCNBTFYHLJZQBE-UHFFFAOYSA-N
XLogP7.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 57.86
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

hexyl(octadecyl)carbamic acid
CID 87702094
N,N-didecyl-8-(octylamino)octanamide
CID 172581253
carbonic acid;N-hexylhexan-1-amine
CID 174995198
4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide
CID 164875605
N-butyl-N-[5-(butylamino)pentyl]propanamide
CID 142121020
3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid
CID 21328693
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine
CID 158230868
1,1,3-tri(undecyl)urea
CID 168918847
decyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 87240984
[2-(methylamino)-2-oxoethyl]-pentadecylcarbamic acid
CID 87240875
12-(pentylamino)dodecanoic acid
CID 57245176

Frequently Asked Questions

What is the IUPAC name of dihexylcarbamic acid;N-hexylhexan-1-amine?
The IUPAC name of dihexylcarbamic acid;N-hexylhexan-1-amine (CID 174945078) is dihexylcarbamic acid;N-hexylhexan-1-amine.
What is the SMILES notation for dihexylcarbamic acid;N-hexylhexan-1-amine?
The canonical SMILES for dihexylcarbamic acid;N-hexylhexan-1-amine is CCCCCCN(CCCCCC)C(=O)O.CCCCCCNCCCCCC.
What is the InChIKey of dihexylcarbamic acid;N-hexylhexan-1-amine?
The InChIKey is KCNBTFYHLJZQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2.C12H27N/c1-3-5-7-9-11-14(13(15)16)12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3,(H,15,16);13H,3-12H2,1-2H3.
What are the key properties of dihexylcarbamic acid;N-hexylhexan-1-amine?
dihexylcarbamic acid;N-hexylhexan-1-amine has a molecular weight of 414.72 g/mol, XLogP of 7.86, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihexylcarbamic acid;N-hexylhexan-1-amine is sourced from PubChem (CID 174945078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).