1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine

C27H60N4 — CID 23439597

IUPAC1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine
SMILESCCCN(CCC)C(C)C(C)CNCCCCCNCC(C)C(C)N(CCC)CCC
InChIInChI=1S/C27H60N4/c1-9-18-30(19-10-2)26(7)24(5)22-28-16-14-13-15-17-29-23-25(6)27(8)31(20-11-3)21-12-4/h24-29H,9-23H2,1-8H3
InChIKeyZHXODCQGBHBJKK-UHFFFAOYSA-N
MW440.81 g/mol
LogP5.63
Rot. Bonds22

About 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine

1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine (PubChem CID 23439597) has the molecular formula C27H60N4 and a molecular weight of 440.81 g/mol. Its IUPAC name is 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine
PubChem CID23439597
Molecular FormulaC27H60N4
Molecular Weight440.81 g/mol
Exact Mass440.48
IUPAC Name1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine
SMILESCCCN(CCC)C(C)C(C)CNCCCCCNCC(C)C(C)N(CCC)CCC
InChIInChI=1S/C27H60N4/c1-9-18-30(19-10-2)26(7)24(5)22-28-16-14-13-15-17-29-23-25(6)27(8)31(20-11-3)21-12-4/h24-29H,9-23H2,1-8H3
InChIKeyZHXODCQGBHBJKK-UHFFFAOYSA-N
XLogP5.63
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.81
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N'-[[2-[[3-(ethylamino)propylamino]methyl]cyclopropyl]methyl]propane-1,3-diamine
CID 9888124
N-ethyl-N'-[3-[3-(3-methylbutylamino)propylamino]propyl]propane-1,3-diamine
CID 15951508
N-ethyl-N'-[3-[3-(2-ethylbutylamino)propylamino]propyl]propane-1,3-diamine
CID 16047516
SL-11093
CID 490686
1,5-Pentanediamine, 2-methyl-N1,N5-bis(1-methylethyl)-
CID 164123
N-[3-(ethylamino)propyl]-N'-[3-[[(2S)-2-methylbutyl]amino]propyl]heptane-1,7-diamine
CID 44288586
N,N'-bis[3-(2-methylbutylamino)propyl]heptane-1,7-diamine
CID 44288691
N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine
CID 45266925
N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine
CID 10062564
N,N'-bis[3-(methylamino)butyl]heptane-1,7-diamine
CID 14663468
N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine
CID 16047642
N-[3-(ethylamino)propyl]-N'-[3-(2-ethylbutylamino)propyl]butane-1,4-diamine
CID 16047769

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine?
The IUPAC name of 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine (CID 23439597) is 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine?
The canonical SMILES for 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine is CCCN(CCC)C(C)C(C)CNCCCCCNCC(C)C(C)N(CCC)CCC.
What is the InChIKey of 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine?
The InChIKey is ZHXODCQGBHBJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H60N4/c1-9-18-30(19-10-2)26(7)24(5)22-28-16-14-13-15-17-29-23-25(6)27(8)31(20-11-3)21-12-4/h24-29H,9-23H2,1-8H3.
What are the key properties of 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine?
1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine has a molecular weight of 440.81 g/mol, XLogP of 5.63, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[[3-(dipropylamino)-2-methylbutyl]amino]pentyl]-2-methyl-3-N,3-N-dipropylbutane-1,3-diamine is sourced from PubChem (CID 23439597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).