N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide

C18H48Br4N4 — CID 161368262

IUPACN-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide
SMILESBr.Br.Br.Br.C.CCNCCCNCCCCNCCCNCCC(C)C
InChIInChI=1S/C17H40N4.CH4.4BrH/c1-4-18-12-7-13-19-10-5-6-11-20-14-8-15-21-16-9-17(2)3;;;;;/h17-21H,4-16H2,1-3H3;1H4;4*1H
InChIKeyFLARQAGMQUZBDF-UHFFFAOYSA-N
MW640.23 g/mol
LogP4.92
Rot. Bonds17

About N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide

N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide (PubChem CID 161368262) has the molecular formula C18H48Br4N4 and a molecular weight of 640.23 g/mol. Its IUPAC name is N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide.

Molecular Properties

Compound NameN-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide
PubChem CID161368262
Molecular FormulaC18H48Br4N4
Molecular Weight640.23 g/mol
Exact Mass636.06
IUPAC NameN-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide
SMILESBr.Br.Br.Br.C.CCNCCCNCCCCNCCCNCCC(C)C
InChIInChI=1S/C17H40N4.CH4.4BrH/c1-4-18-12-7-13-19-10-5-6-11-20-14-8-15-21-16-9-17(2)3;;;;;/h17-21H,4-16H2,1-3H3;1H4;4*1H
InChIKeyFLARQAGMQUZBDF-UHFFFAOYSA-N
XLogP4.92
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.23
LogP ≤ 54.92
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

N-ethyl-N'-[3-[3-(3-methylbutylamino)propylamino]propyl]propane-1,3-diamine;tetrahydrobromide
CID 15951507
N-ethyl-N'-(5-methylhexyl)ethane-1,2-diamine
CID 115326127
N-ethyl-N'-(7-methyloctyl)ethane-1,2-diamine
CID 107815747
N,N'-bis[3-(ethylamino)propyl]pentane-1,5-diamine;tetrahydrobromide
CID 86261000
N-ethyl-5-methylhexan-1-amine;molecular hydrogen
CID 177161269
N-(3-methylbutyl)heptan-1-amine
CID 22348867
N-ethyl-N'-[4-[4-(ethylamino)butylamino]butyl]pentane-1,5-diamine;N-ethyl-N'-[4-[3-(ethylamino)propylamino]butyl]butane-1,4-diamine;N-ethyl-N'-[3-[3-(ethylamino)propylamino]propyl]butane-1,4-diamine
CID 159678925
N-ethyl-N'-[3-[3-(2-methylpropylamino)propylamino]propyl]propane-1,3-diamine
CID 58965211
N-ethyl-N'-[9-(ethylamino)nonyl]nonane-1,9-diamine
CID 58260221
N-ethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 55209612
5-bromo-N-(3-methylbutyl)pentan-1-amine
CID 107320246
11-methyl-N-(6-methylheptyl)dodecan-1-amine
CID 175343740

Frequently Asked Questions

What is the IUPAC name of N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide?
The IUPAC name of N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide (CID 161368262) is N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide.
What is the SMILES notation for N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide?
The canonical SMILES for N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide is Br.Br.Br.Br.C.CCNCCCNCCCCNCCCNCCC(C)C.
What is the InChIKey of N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide?
The InChIKey is FLARQAGMQUZBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H40N4.CH4.4BrH/c1-4-18-12-7-13-19-10-5-6-11-20-14-8-15-21-16-9-17(2)3;;;;;/h17-21H,4-16H2,1-3H3;1H4;4*1H.
What are the key properties of N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide?
N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide has a molecular weight of 640.23 g/mol, XLogP of 4.92, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(ethylamino)propyl]-N'-[3-(3-methylbutylamino)propyl]butane-1,4-diamine;methane;tetrahydrobromide is sourced from PubChem (CID 161368262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).