N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine

C18H35N3 — CID 121433389

IUPACN,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine
SMILESC=CCNCCCCC(CCCNCC=C)CNCC=C
InChIInChI=1S/C18H35N3/c1-4-12-19-15-8-7-10-18(17-21-14-6-3)11-9-16-20-13-5-2/h4-6,18-21H,1-3,7-17H2
InChIKeyKULCBLHWBBBMER-UHFFFAOYSA-N
MW293.50 g/mol
LogP2.88
Rot. Bonds17

About N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine

N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine (PubChem CID 121433389) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine
PubChem CID121433389
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC NameN,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine
SMILESC=CCNCCCCC(CCCNCC=C)CNCC=C
InChIInChI=1S/C18H35N3/c1-4-12-19-15-8-7-10-18(17-21-14-6-3)11-9-16-20-13-5-2/h4-6,18-21H,1-3,7-17H2
InChIKeyKULCBLHWBBBMER-UHFFFAOYSA-N
XLogP2.88
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine?
The IUPAC name of N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine (CID 121433389) is N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine.
What is the SMILES notation for N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine?
The canonical SMILES for N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine is C=CCNCCCCC(CCCNCC=C)CNCC=C.
What is the InChIKey of N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine?
The InChIKey is KULCBLHWBBBMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-4-12-19-15-8-7-10-18(17-21-14-6-3)11-9-16-20-13-5-2/h4-6,18-21H,1-3,7-17H2.
What are the key properties of N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine?
N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine has a molecular weight of 293.50 g/mol, XLogP of 2.88, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(prop-2-enyl)-4-[(prop-2-enylamino)methyl]octane-1,8-diamine is sourced from PubChem (CID 121433389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).