1-N'-butylprop-2-ene-1,1-diamine

C7H16N2 — CID 130279895

IUPAC1-N'-butylprop-2-ene-1,1-diamine
SMILESC=CC(N)NCCCC
InChIInChI=1S/C7H16N2/c1-3-5-6-9-7(8)4-2/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyRBNSLFAXZZOWJP-UHFFFAOYSA-N
MW128.22 g/mol
LogP0.85
Rot. Bonds5

About 1-N'-butylprop-2-ene-1,1-diamine

1-N'-butylprop-2-ene-1,1-diamine (PubChem CID 130279895) has the molecular formula C7H16N2 and a molecular weight of 128.22 g/mol. Its IUPAC name is 1-N'-butylprop-2-ene-1,1-diamine.

Molecular Properties

Compound Name1-N'-butylprop-2-ene-1,1-diamine
PubChem CID130279895
Molecular FormulaC7H16N2
Molecular Weight128.22 g/mol
Exact Mass128.13
IUPAC Name1-N'-butylprop-2-ene-1,1-diamine
SMILESC=CC(N)NCCCC
InChIInChI=1S/C7H16N2/c1-3-5-6-9-7(8)4-2/h4,7,9H,2-3,5-6,8H2,1H3
InChIKeyRBNSLFAXZZOWJP-UHFFFAOYSA-N
XLogP0.85
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-N'-butylethane-1,1,2,2-tetramine
CID 175179037
1-N'-butylpropane-1,1-diamine
CID 22184083
(2R)-3-N-butylbutane-2,3-diamine
CID 148852356
1-(hexadecylamino)prop-2-en-1-ol
CID 143379155
3-methyl-N-pentylpent-4-en-2-amine
CID 154998985
1-N'-pentylethane-1,1-diamine
CID 87708859
N"-octylmethanetriamine
CID 139788026
butylaminomethanedithiol
CID 25110747
N-propan-2-ylbutan-1-amine chloride
CID 19629099
1-N'-nonylethane-1,1-diamine
CID 141374358
1-N'-decylpropane-1,1-diamine
CID 19822794
(1S)-1-(butylamino)propan-1-ol
CID 153016894

Frequently Asked Questions

What is the IUPAC name of 1-N'-butylprop-2-ene-1,1-diamine?
The IUPAC name of 1-N'-butylprop-2-ene-1,1-diamine (CID 130279895) is 1-N'-butylprop-2-ene-1,1-diamine.
What is the SMILES notation for 1-N'-butylprop-2-ene-1,1-diamine?
The canonical SMILES for 1-N'-butylprop-2-ene-1,1-diamine is C=CC(N)NCCCC.
What is the InChIKey of 1-N'-butylprop-2-ene-1,1-diamine?
The InChIKey is RBNSLFAXZZOWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2/c1-3-5-6-9-7(8)4-2/h4,7,9H,2-3,5-6,8H2,1H3.
What are the key properties of 1-N'-butylprop-2-ene-1,1-diamine?
1-N'-butylprop-2-ene-1,1-diamine has a molecular weight of 128.22 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-butylprop-2-ene-1,1-diamine is sourced from PubChem (CID 130279895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).