2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride

C16H27Cl2N3 — CID 173073733

IUPAC2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride
SMILESCc1cc(N2CCC([N+]3(C)CCCC3)C2)ccc1N.Cl.[Cl-]
InChIInChI=1S/C16H26N3.2ClH/c1-13-11-14(5-6-16(13)17)18-8-7-15(12-18)19(2)9-3-4-10-19;;/h5-6,11,15H,3-4,7-10,12,17H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyANOHJBIIZFHMBC-UHFFFAOYSA-M
MW332.32 g/mol
LogP-0.18
Rot. Bonds2

About 2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride

2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride (PubChem CID 173073733) has the molecular formula C16H27Cl2N3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride.

Molecular Properties

Compound Name2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride
PubChem CID173073733
Molecular FormulaC16H27Cl2N3
Molecular Weight332.32 g/mol
Exact Mass331.16
IUPAC Name2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride
SMILESCc1cc(N2CCC([N+]3(C)CCCC3)C2)ccc1N.Cl.[Cl-]
InChIInChI=1S/C16H26N3.2ClH/c1-13-11-14(5-6-16(13)17)18-8-7-15(12-18)19(2)9-3-4-10-19;;/h5-6,11,15H,3-4,7-10,12,17H2,1-2H3;2*1H/q+1;;/p-1
InChIKeyANOHJBIIZFHMBC-UHFFFAOYSA-M
XLogP-0.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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1-(4-amino-3-methylphenyl)azepan-4-ol
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2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
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[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-(diaminomethylidene)azanium
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2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylaniline
CID 68975851
4-[3,4-dimethyl-4-(3-methylphenyl)piperazin-4-ium-1-yl]-2-methylaniline
CID 18436392
bis([1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]-dimethyl-tetradecylazanium) dichloride
CID 162120474

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride?
The IUPAC name of 2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride (CID 173073733) is 2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride.
What is the SMILES notation for 2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride?
The canonical SMILES for 2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride is Cc1cc(N2CCC([N+]3(C)CCCC3)C2)ccc1N.Cl.[Cl-].
What is the InChIKey of 2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride?
The InChIKey is ANOHJBIIZFHMBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26N3.2ClH/c1-13-11-14(5-6-16(13)17)18-8-7-15(12-18)19(2)9-3-4-10-19;;/h5-6,11,15H,3-4,7-10,12,17H2,1-2H3;2*1H/q+1;;/p-1.
What are the key properties of 2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride?
2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride has a molecular weight of 332.32 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(1-methylpyrrolidin-1-ium-1-yl)pyrrolidin-1-yl]aniline;chloride;hydrochloride is sourced from PubChem (CID 173073733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).