[2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride

C18H31Cl2N3O — CID 119631656

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride
SMILESCCCCN(CC)c1ccc(C(=O)N2CCCC2CN)cc1.Cl.Cl
InChIInChI=1S/C18H29N3O.2ClH/c1-3-5-12-20(4-2)16-10-8-15(9-11-16)18(22)21-13-6-7-17(21)14-19;;/h8-11,17H,3-7,12-14,19H2,1-2H3;2*1H
InChIKeyQHCRNHUQDPMKQP-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.72
Rot. Bonds7

About [2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride (PubChem CID 119631656) has the molecular formula C18H31Cl2N3O and a molecular weight of 376.37 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride
PubChem CID119631656
Molecular FormulaC18H31Cl2N3O
Molecular Weight376.37 g/mol
Exact Mass375.18
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride
SMILESCCCCN(CC)c1ccc(C(=O)N2CCCC2CN)cc1.Cl.Cl
InChIInChI=1S/C18H29N3O.2ClH/c1-3-5-12-20(4-2)16-10-8-15(9-11-16)18(22)21-13-6-7-17(21)14-19;;/h8-11,17H,3-7,12-14,19H2,1-2H3;2*1H
InChIKeyQHCRNHUQDPMKQP-UHFFFAOYSA-N
XLogP3.72
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-[butyl(ethyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
CID 119372126
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119631027
[4-(diethylamino)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15950727
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-ethyl-N-methylbenzamide;hydrochloride
CID 119634691
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-ethoxyphenyl)methanone;hydrochloride
CID 119632800
[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119634437

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride (CID 119631656) is [2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride is CCCCN(CC)c1ccc(C(=O)N2CCCC2CN)cc1.Cl.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride?
The InChIKey is QHCRNHUQDPMKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O.2ClH/c1-3-5-12-20(4-2)16-10-8-15(9-11-16)18(22)21-13-6-7-17(21)14-19;;/h8-11,17H,3-7,12-14,19H2,1-2H3;2*1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride has a molecular weight of 376.37 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[butyl(ethyl)amino]phenyl]methanone;dihydrochloride is sourced from PubChem (CID 119631656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).