N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine

C17H40N4 — CID 14663468

IUPACN,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine
SMILESCNC(C)CCNCCCCCCCNCCC(C)NC
InChIInChI=1S/C17H40N4/c1-16(18-3)10-14-20-12-8-6-5-7-9-13-21-15-11-17(2)19-4/h16-21H,5-15H2,1-4H3
InChIKeyLXAPBJWJUXHJMY-UHFFFAOYSA-N
MW300.53 g/mol
LogP2.11
Rot. Bonds16

About N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine

N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine (PubChem CID 14663468) has the molecular formula C17H40N4 and a molecular weight of 300.53 g/mol. Its IUPAC name is N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine
PubChem CID14663468
Molecular FormulaC17H40N4
Molecular Weight300.53 g/mol
Exact Mass300.33
IUPAC NameN,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine
SMILESCNC(C)CCNCCCCCCCNCCC(C)NC
InChIInChI=1S/C17H40N4/c1-16(18-3)10-14-20-12-8-6-5-7-9-13-21-15-11-17(2)19-4/h16-21H,5-15H2,1-4H3
InChIKeyLXAPBJWJUXHJMY-UHFFFAOYSA-N
XLogP2.11
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.53
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine?
The IUPAC name of N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine (CID 14663468) is N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine.
What is the SMILES notation for N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine?
The canonical SMILES for N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine is CNC(C)CCNCCCCCCCNCCC(C)NC.
What is the InChIKey of N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine?
The InChIKey is LXAPBJWJUXHJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H40N4/c1-16(18-3)10-14-20-12-8-6-5-7-9-13-21-15-11-17(2)19-4/h16-21H,5-15H2,1-4H3.
What are the key properties of N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine?
N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine has a molecular weight of 300.53 g/mol, XLogP of 2.11, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine is sourced from PubChem (CID 14663468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).