N'-prop-1-en-2-ylbutane-1,4-diamine

C7H16N2 — CID 20647369

IUPACN'-prop-1-en-2-ylbutane-1,4-diamine
SMILESC=C(C)NCCCCN
InChIInChI=1S/C7H16N2/c1-7(2)9-6-4-3-5-8/h9H,1,3-6,8H2,2H3
InChIKeyPPYUNBKIBGITHH-UHFFFAOYSA-N
MW128.22 g/mol
LogP0.85
Rot. Bonds5

About N'-prop-1-en-2-ylbutane-1,4-diamine

N'-prop-1-en-2-ylbutane-1,4-diamine (PubChem CID 20647369) has the molecular formula C7H16N2 and a molecular weight of 128.22 g/mol. Its IUPAC name is N'-prop-1-en-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-prop-1-en-2-ylbutane-1,4-diamine
PubChem CID20647369
Molecular FormulaC7H16N2
Molecular Weight128.22 g/mol
Exact Mass128.13
IUPAC NameN'-prop-1-en-2-ylbutane-1,4-diamine
SMILESC=C(C)NCCCCN
InChIInChI=1S/C7H16N2/c1-7(2)9-6-4-3-5-8/h9H,1,3-6,8H2,2H3
InChIKeyPPYUNBKIBGITHH-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'}

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Frequently Asked Questions

What is the IUPAC name of N'-prop-1-en-2-ylbutane-1,4-diamine?
The IUPAC name of N'-prop-1-en-2-ylbutane-1,4-diamine (CID 20647369) is N'-prop-1-en-2-ylbutane-1,4-diamine.
What is the SMILES notation for N'-prop-1-en-2-ylbutane-1,4-diamine?
The canonical SMILES for N'-prop-1-en-2-ylbutane-1,4-diamine is C=C(C)NCCCCN.
What is the InChIKey of N'-prop-1-en-2-ylbutane-1,4-diamine?
The InChIKey is PPYUNBKIBGITHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2/c1-7(2)9-6-4-3-5-8/h9H,1,3-6,8H2,2H3.
What are the key properties of N'-prop-1-en-2-ylbutane-1,4-diamine?
N'-prop-1-en-2-ylbutane-1,4-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 N'-prop-1-en-2-ylbutane-1,4-diamine is sourced from PubChem (CID 20647369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).