[(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium

C16H24ClN2O+ — CID 177027719

IUPAC[(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium
SMILES[NH3+]C[C@@H]1CCN(Cc2cc(Cl)ccc2OCC2CC2)C1
InChIInChI=1S/C16H23ClN2O/c17-15-3-4-16(20-11-12-1-2-12)14(7-15)10-19-6-5-13(8-18)9-19/h3-4,7,12-13H,1-2,5-6,8-11,18H2/p+1/t13-/m0/s1
InChIKeyPYHXUQIZGHJRFK-ZDUSSCGKSA-O
MW295.83 g/mol
LogP2.19
Rot. Bonds6

About [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium

[(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium (PubChem CID 177027719) has the molecular formula C16H24ClN2O+ and a molecular weight of 295.83 g/mol. Its IUPAC name is [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium.

Molecular Properties

Compound Name[(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium
PubChem CID177027719
Molecular FormulaC16H24ClN2O+
Molecular Weight295.83 g/mol
Exact Mass295.16
IUPAC Name[(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium
SMILES[NH3+]C[C@@H]1CCN(Cc2cc(Cl)ccc2OCC2CC2)C1
InChIInChI=1S/C16H23ClN2O/c17-15-3-4-16(20-11-12-1-2-12)14(7-15)10-19-6-5-13(8-18)9-19/h3-4,7,12-13H,1-2,5-6,8-11,18H2/p+1/t13-/m0/s1
InChIKeyPYHXUQIZGHJRFK-ZDUSSCGKSA-O
XLogP2.19
TPSA40.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium with MolForge

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Related Compounds

1-[1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838415
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 120834763
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperazine
CID 117450901
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 171625000
2-[4-chloro-2-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 99933372
[1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane
CID 171625215
1-[(5-chloro-2-ethoxyphenyl)methyl]-3-methylpiperidine
CID 177027739
tert-butyl N-[(3R)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]iodanuidylcarbamate
CID 177027688
1-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119922028
4-[(4-chloro-2-ethylphenoxy)methyl]-1-methylpiperidine;ethane
CID 143666320
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium?
The IUPAC name of [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium (CID 177027719) is [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium.
What is the SMILES notation for [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium?
The canonical SMILES for [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium is [NH3+]C[C@@H]1CCN(Cc2cc(Cl)ccc2OCC2CC2)C1.
What is the InChIKey of [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium?
The InChIKey is PYHXUQIZGHJRFK-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H23ClN2O/c17-15-3-4-16(20-11-12-1-2-12)14(7-15)10-19-6-5-13(8-18)9-19/h3-4,7,12-13H,1-2,5-6,8-11,18H2/p+1/t13-/m0/s1.
What are the key properties of [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium?
[(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium has a molecular weight of 295.83 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium is sourced from PubChem (CID 177027719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).