N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine

C16H38N4 — CID 10062564

IUPACN-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine
SMILESCCNCCCNCCCNCCCNC[C@@H](C)CC
InChIInChI=1S/C16H38N4/c1-4-16(3)15-20-14-8-13-19-12-7-11-18-10-6-9-17-5-2/h16-20H,4-15H2,1-3H3/t16-/m0/s1
InChIKeyDTBWMCBBPNCISD-INIZCTEOSA-N
MW286.51 g/mol
LogP1.58
Rot. Bonds16

About N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine

N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine (PubChem CID 10062564) has the molecular formula C16H38N4 and a molecular weight of 286.51 g/mol. Its IUPAC name is N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine
PubChem CID10062564
Molecular FormulaC16H38N4
Molecular Weight286.51 g/mol
Exact Mass286.31
IUPAC NameN-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine
SMILESCCNCCCNCCCNCCCNC[C@@H](C)CC
InChIInChI=1S/C16H38N4/c1-4-16(3)15-20-14-8-13-19-12-7-11-18-10-6-9-17-5-2/h16-20H,4-15H2,1-3H3/t16-/m0/s1
InChIKeyDTBWMCBBPNCISD-INIZCTEOSA-N
XLogP1.58
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.51
LogP ≤ 51.58
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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Related Compounds

N1,N11-Diethylnorspermine
CID 4282
N1,N4-Bis(4-(ethylamino)butyl)-1,4-butanediamine
CID 60702
Diisoamylamine
CID 10988
N1,N12-bis(ethyl)spermine
CID 4283
BE 4-4-4-4
CID 368998
SL-11093
CID 490686
N1-cyclopropylmethyl-N11-ethylnorspermine
CID 127817
N-ethyl-N'-[3-[4-(ethylamino)butylamino]propyl]butane-1,4-diamine
CID 9816951
N-ethyl-N'-[[2-[[3-(ethylamino)propylamino]methyl]cyclopropyl]methyl]propane-1,3-diamine
CID 9888124
N-ethyl-N'-[4-[3-(ethylamino)propylamino]butyl]butane-1,4-diamine
CID 9903602
N,N'-bis[3-(propylamino)propyl]butane-1,4-diamine
CID 9994188
1,4-Butanediamine, N,N'-bis[3-(methylamino)propyl]-
CID 10353817

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine?
The IUPAC name of N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine (CID 10062564) is N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine is CCNCCCNCCCNCCCNC[C@@H](C)CC.
What is the InChIKey of N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine?
The InChIKey is DTBWMCBBPNCISD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H38N4/c1-4-16(3)15-20-14-8-13-19-12-7-11-18-10-6-9-17-5-2/h16-20H,4-15H2,1-3H3/t16-/m0/s1.
What are the key properties of N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine?
N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine has a molecular weight of 286.51 g/mol, XLogP of 1.58, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[3-[[(2S)-2-methylbutyl]amino]propylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 10062564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).