3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride

C19H21Cl3N2O — CID 119949824

IUPAC3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.NC(CC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H20Cl2N2O.ClH/c20-15-9-8-14(11-16(15)21)18-7-4-10-23(18)19(24)12-17(22)13-5-2-1-3-6-13;/h1-3,5-6,8-9,11,17-18H,4,7,10,12,22H2;1H
InChIKeyIYCIPACCWKHCBZ-UHFFFAOYSA-N
MW399.75 g/mol
LogP5.17
Rot. Bonds4

About 3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride

3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 119949824) has the molecular formula C19H21Cl3N2O and a molecular weight of 399.75 g/mol. Its IUPAC name is 3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
PubChem CID119949824
Molecular FormulaC19H21Cl3N2O
Molecular Weight399.75 g/mol
Exact Mass398.07
IUPAC Name3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCl.NC(CC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H20Cl2N2O.ClH/c20-15-9-8-14(11-16(15)21)18-7-4-10-23(18)19(24)12-17(22)13-5-2-1-3-6-13;/h1-3,5-6,8-9,11,17-18H,4,7,10,12,22H2;1H
InChIKeyIYCIPACCWKHCBZ-UHFFFAOYSA-N
XLogP5.17
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.75
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288449
3-amino-1-[2-(4-fluorophenyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 119952236
3-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 62230261
4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 60948472
3-amino-1-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119950579
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119951145
1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(propan-2-ylamino)ethanone
CID 60963178
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721721
3-amino-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107217788
(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124702264
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 60963537

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride (CID 119949824) is 3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride is Cl.NC(CC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is IYCIPACCWKHCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O.ClH/c20-15-9-8-14(11-16(15)21)18-7-4-10-23(18)19(24)12-17(22)13-5-2-1-3-6-13;/h1-3,5-6,8-9,11,17-18H,4,7,10,12,22H2;1H.
What are the key properties of 3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride?
3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 399.75 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119949824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).