carbonic acid;N-hexylhexan-1-amine

C13H29NO3 — CID 174995198

IUPACcarbonic acid;N-hexylhexan-1-amine
SMILESCCCCCCNCCCCCC.O=C(O)O
InChIInChI=1S/C12H27N.CH2O3/c1-3-5-7-9-11-13-12-10-8-6-4-2;2-1(3)4/h13H,3-12H2,1-2H3;(H2,2,3,4)
InChIKeyILSBBOSQAXHDGE-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.96
Rot. Bonds10

About carbonic acid;N-hexylhexan-1-amine

carbonic acid;N-hexylhexan-1-amine (PubChem CID 174995198) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is carbonic acid;N-hexylhexan-1-amine.

Molecular Properties

Compound Namecarbonic acid;N-hexylhexan-1-amine
PubChem CID174995198
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Namecarbonic acid;N-hexylhexan-1-amine
SMILESCCCCCCNCCCCCC.O=C(O)O
InChIInChI=1S/C12H27N.CH2O3/c1-3-5-7-9-11-13-12-10-8-6-4-2;2-1(3)4/h13H,3-12H2,1-2H3;(H2,2,3,4)
InChIKeyILSBBOSQAXHDGE-UHFFFAOYSA-N
XLogP3.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
octane;N-octylnonan-1-amine
CID 145152206
N-hexyltridecan-1-amine
CID 87659278
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161

Frequently Asked Questions

What is the IUPAC name of carbonic acid;N-hexylhexan-1-amine?
The IUPAC name of carbonic acid;N-hexylhexan-1-amine (CID 174995198) is carbonic acid;N-hexylhexan-1-amine.
What is the SMILES notation for carbonic acid;N-hexylhexan-1-amine?
The canonical SMILES for carbonic acid;N-hexylhexan-1-amine is CCCCCCNCCCCCC.O=C(O)O.
What is the InChIKey of carbonic acid;N-hexylhexan-1-amine?
The InChIKey is ILSBBOSQAXHDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.CH2O3/c1-3-5-7-9-11-13-12-10-8-6-4-2;2-1(3)4/h13H,3-12H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;N-hexylhexan-1-amine?
carbonic acid;N-hexylhexan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;N-hexylhexan-1-amine is sourced from PubChem (CID 174995198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).