N'-(4-phenylbutyl)methanediamine;trihydrochloride

C11H21Cl3N2 — CID 140993872

IUPACN'-(4-phenylbutyl)methanediamine;trihydrochloride
SMILESCl.Cl.Cl.NCNCCCCc1ccccc1
InChIInChI=1S/C11H18N2.3ClH/c12-10-13-9-5-4-8-11-6-2-1-3-7-11;;;/h1-3,6-7,13H,4-5,8-10,12H2;3*1H
InChIKeyQZYHRLCVGDEUDJ-UHFFFAOYSA-N
MW287.66 g/mol
LogP2.78
Rot. Bonds6

About N'-(4-phenylbutyl)methanediamine;trihydrochloride

N'-(4-phenylbutyl)methanediamine;trihydrochloride (PubChem CID 140993872) has the molecular formula C11H21Cl3N2 and a molecular weight of 287.66 g/mol. Its IUPAC name is N'-(4-phenylbutyl)methanediamine;trihydrochloride.

Molecular Properties

Compound NameN'-(4-phenylbutyl)methanediamine;trihydrochloride
PubChem CID140993872
Molecular FormulaC11H21Cl3N2
Molecular Weight287.66 g/mol
Exact Mass286.08
IUPAC NameN'-(4-phenylbutyl)methanediamine;trihydrochloride
SMILESCl.Cl.Cl.NCNCCCCc1ccccc1
InChIInChI=1S/C11H18N2.3ClH/c12-10-13-9-5-4-8-11-6-2-1-3-7-11;;;/h1-3,6-7,13H,4-5,8-10,12H2;3*1H
InChIKeyQZYHRLCVGDEUDJ-UHFFFAOYSA-N
XLogP2.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
4-phenylbutan-1-amine;hydrochloride
CID 44630065
N-(4-chlorobutyl)-4-phenylbutan-1-amine
CID 106844243
N-ethyl-17-phenylheptadecan-1-amine
CID 139804977
4-phenylbutylbenzene
CID 141301927
5-phenyl-N-propylpentan-1-amine
CID 62530615
11-phenyl-N-undecylundecan-1-amine
CID 175593224
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
N'-(4-phenylbutyl)-N-propylethane-1,2-diamine
CID 113405226
N,N'-bis(2-phenylethyl)octane-1,8-diamine;dihydrobromide
CID 3029610
N,N'-bis(2-phenylethyl)heptane-1,7-diamine;dihydrobromide
CID 3028511

Frequently Asked Questions

What is the IUPAC name of N'-(4-phenylbutyl)methanediamine;trihydrochloride?
The IUPAC name of N'-(4-phenylbutyl)methanediamine;trihydrochloride (CID 140993872) is N'-(4-phenylbutyl)methanediamine;trihydrochloride.
What is the SMILES notation for N'-(4-phenylbutyl)methanediamine;trihydrochloride?
The canonical SMILES for N'-(4-phenylbutyl)methanediamine;trihydrochloride is Cl.Cl.Cl.NCNCCCCc1ccccc1.
What is the InChIKey of N'-(4-phenylbutyl)methanediamine;trihydrochloride?
The InChIKey is QZYHRLCVGDEUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2.3ClH/c12-10-13-9-5-4-8-11-6-2-1-3-7-11;;;/h1-3,6-7,13H,4-5,8-10,12H2;3*1H.
What are the key properties of N'-(4-phenylbutyl)methanediamine;trihydrochloride?
N'-(4-phenylbutyl)methanediamine;trihydrochloride has a molecular weight of 287.66 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-phenylbutyl)methanediamine;trihydrochloride is sourced from PubChem (CID 140993872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).