5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate

C13H33N3O3 — CID 159293872

IUPAC5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate
SMILESCCCCCCNC.NCCCCCNC(=O)O.O
InChIInChI=1S/C7H17N.C6H14N2O2.H2O/c1-3-4-5-6-7-8-2;7-4-2-1-3-5-8-6(9)10;/h8H,3-7H2,1-2H3;8H,1-5,7H2,(H,9,10);1H2
InChIKeyNUAJKHFAECKYGG-UHFFFAOYSA-N
MW279.42 g/mol
LogP1.34
Rot. Bonds10

About 5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate

5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate (PubChem CID 159293872) has the molecular formula C13H33N3O3 and a molecular weight of 279.42 g/mol. Its IUPAC name is 5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate.

Molecular Properties

Compound Name5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate
PubChem CID159293872
Molecular FormulaC13H33N3O3
Molecular Weight279.42 g/mol
Exact Mass279.25
IUPAC Name5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate
SMILESCCCCCCNC.NCCCCCNC(=O)O.O
InChIInChI=1S/C7H17N.C6H14N2O2.H2O/c1-3-4-5-6-7-8-2;7-4-2-1-3-5-8-6(9)10;/h8H,3-7H2,1-2H3;8H,1-5,7H2,(H,9,10);1H2
InChIKeyNUAJKHFAECKYGG-UHFFFAOYSA-N
XLogP1.34
TPSA118.88 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
(6-oxo-6-tetradecoxyhexyl)carbamic acid;tetradecyl 6-aminohexanoate
CID 173280920
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(9-aminononyl)nonanamide
CID 154091260
hydroxylamine;N-methyloctan-1-amine
CID 144676839
butylcarbamic acid
CID 3026651
3-aminopropylcarbamic acid
CID 3023499
aziridine;octadecylcarbamic acid
CID 88639919
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459
5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918

Frequently Asked Questions

What is the IUPAC name of 5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate?
The IUPAC name of 5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate (CID 159293872) is 5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate.
What is the SMILES notation for 5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate?
The canonical SMILES for 5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate is CCCCCCNC.NCCCCCNC(=O)O.O.
What is the InChIKey of 5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate?
The InChIKey is NUAJKHFAECKYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.C6H14N2O2.H2O/c1-3-4-5-6-7-8-2;7-4-2-1-3-5-8-6(9)10;/h8H,3-7H2,1-2H3;8H,1-5,7H2,(H,9,10);1H2.
What are the key properties of 5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate?
5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate has a molecular weight of 279.42 g/mol, XLogP of 1.34, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate is sourced from PubChem (CID 159293872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).