(E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine

C18H36N4 — CID 19956427

IUPAC(E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine
SMILESC(=C/CNCCCNCC1CC1)\CNCCCNCC1CC1
InChIInChI=1S/C18H36N4/c1(9-19-11-3-13-21-15-17-5-6-17)2-10-20-12-4-14-22-16-18-7-8-18/h1-2,17-22H,3-16H2/b2-1+
InChIKeyVUBOHDSQNSODEB-OWOJBTEDSA-N
MW308.51 g/mol
LogP1.50
Rot. Bonds16

About (E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine

(E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine (PubChem CID 19956427) has the molecular formula C18H36N4 and a molecular weight of 308.51 g/mol. Its IUPAC name is (E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine
PubChem CID19956427
Molecular FormulaC18H36N4
Molecular Weight308.51 g/mol
Exact Mass308.29
IUPAC Name(E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine
SMILESC(=C/CNCCCNCC1CC1)\CNCCCNCC1CC1
InChIInChI=1S/C18H36N4/c1(9-19-11-3-13-21-15-17-5-6-17)2-10-20-12-4-14-22-16-18-7-8-18/h1-2,17-22H,3-16H2/b2-1+
InChIKeyVUBOHDSQNSODEB-OWOJBTEDSA-N
XLogP1.50
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(cyclopropylmethylamino)propyl]butane-1,4-diamine
CID 18175301
N'-(cyclopropylmethyl)ethane-1,2-diamine
CID 21062197
N-(cyclopropylmethyl)pentan-1-amine
CID 28566810
N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-(cyclohexylmethyl)propane-1,3-diamine
CID 70964455
N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-methylpropane-1,3-diamine
CID 143996917
4-(cyclopropylmethylamino)butanoic acid
CID 43377785
N-(cyclopropylmethyl)pent-4-yn-1-amine
CID 115656515
3-[(4-methylcyclohexyl)methylamino]propan-1-ol
CID 63243568
(E)-4-chloro-N-(cyclohexylmethyl)but-2-en-1-amine
CID 81430081
6-chloro-N-(cyclohexylmethyl)hexan-1-amine
CID 107845744
N-[(4-methylcyclohexyl)methyl]decan-1-amine
CID 63490905
4-[[[(E)-but-2-enyl]amino]methyl]cyclohexan-1-ol
CID 106132895

Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine?
The IUPAC name of (E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine (CID 19956427) is (E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine is C(=C/CNCCCNCC1CC1)\CNCCCNCC1CC1.
What is the InChIKey of (E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine?
The InChIKey is VUBOHDSQNSODEB-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H36N4/c1(9-19-11-3-13-21-15-17-5-6-17)2-10-20-12-4-14-22-16-18-7-8-18/h1-2,17-22H,3-16H2/b2-1+.
What are the key properties of (E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine?
(E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine has a molecular weight of 308.51 g/mol, XLogP of 1.50, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[3-(cyclopropylmethylamino)propyl]but-2-ene-1,4-diamine is sourced from PubChem (CID 19956427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).