(3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride

C21H26Cl3N3 — CID 162304750

IUPAC(3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(CCN[C@H]2CC2c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)C1
InChIInChI=1S/C21H25Cl2N3.ClH/c22-17-9-16(10-18(23)11-17)14-1-3-15(4-2-14)20-12-21(20)25-6-8-26-7-5-19(24)13-26;/h1-4,9-11,19-21,25H,5-8,12-13,24H2;1H/t19-,20?,21+;/m1./s1
InChIKeyBCMSPARGEBFRNS-BSNIHROBSA-N
MW426.82 g/mol
LogP4.56
Rot. Bonds6

About (3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride

(3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 162304750) has the molecular formula C21H26Cl3N3 and a molecular weight of 426.82 g/mol. Its IUPAC name is (3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
PubChem CID162304750
Molecular FormulaC21H26Cl3N3
Molecular Weight426.82 g/mol
Exact Mass425.12
IUPAC Name(3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(CCN[C@H]2CC2c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)C1
InChIInChI=1S/C21H25Cl2N3.ClH/c22-17-9-16(10-18(23)11-17)14-1-3-15(4-2-14)20-12-21(20)25-6-8-26-7-5-19(24)13-26;/h1-4,9-11,19-21,25H,5-8,12-13,24H2;1H/t19-,20?,21+;/m1./s1
InChIKeyBCMSPARGEBFRNS-BSNIHROBSA-N
XLogP4.56
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride (CID 162304750) is (3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CCN(CCN[C@H]2CC2c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)C1.
What is the InChIKey of (3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is BCMSPARGEBFRNS-BSNIHROBSA-N. The full InChI is InChI=1S/C21H25Cl2N3.ClH/c22-17-9-16(10-18(23)11-17)14-1-3-15(4-2-14)20-12-21(20)25-6-8-26-7-5-19(24)13-26;/h1-4,9-11,19-21,25H,5-8,12-13,24H2;1H/t19-,20?,21+;/m1./s1.
What are the key properties of (3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride?
(3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 426.82 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[(1S)-2-[4-(3,5-dichlorophenyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 162304750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).