4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride

C11H18ClN3 — CID 22328120

IUPAC4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride
SMILESCl.Nc1ccc(CN2CCCC2)c(N)c1
InChIInChI=1S/C11H17N3.ClH/c12-10-4-3-9(11(13)7-10)8-14-5-1-2-6-14;/h3-4,7H,1-2,5-6,8,12-13H2;1H
InChIKeyOQSMGTMOUOGFRA-UHFFFAOYSA-N
MW227.74 g/mol
LogP1.87
Rot. Bonds2

About 4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride

4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride (PubChem CID 22328120) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride
PubChem CID22328120
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride
SMILESCl.Nc1ccc(CN2CCCC2)c(N)c1
InChIInChI=1S/C11H17N3.ClH/c12-10-4-3-9(11(13)7-10)8-14-5-1-2-6-14;/h3-4,7H,1-2,5-6,8,12-13H2;1H
InChIKeyOQSMGTMOUOGFRA-UHFFFAOYSA-N
XLogP1.87
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850
4-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 21398319
4-amino-2-(azetidin-1-ylmethyl)phenol
CID 130546739
1-methyl-3-(pyrrolidin-1-ylmethyl)indol-6-amine
CID 117178342
3-(azepan-1-ylmethyl)-1-methylindol-5-amine
CID 68608626
5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline
CID 64767814
5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 79712420
5-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 62986873
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
4-(azepan-1-ylmethyl)pyridin-3-amine
CID 117212629
3-amino-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 82167896
3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline
CID 68818430

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride?
The IUPAC name of 4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride (CID 22328120) is 4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride.
What is the SMILES notation for 4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride?
The canonical SMILES for 4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride is Cl.Nc1ccc(CN2CCCC2)c(N)c1.
What is the InChIKey of 4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride?
The InChIKey is OQSMGTMOUOGFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3.ClH/c12-10-4-3-9(11(13)7-10)8-14-5-1-2-6-14;/h3-4,7H,1-2,5-6,8,12-13H2;1H.
What are the key properties of 4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride?
4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride has a molecular weight of 227.74 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride is sourced from PubChem (CID 22328120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).