1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride

C16H28ClN3O — CID 67532176

IUPAC1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride
SMILESCN(C)C1CCN(C[C@H](N)COCc2ccccc2)C1.Cl
InChIInChI=1S/C16H27N3O.ClH/c1-18(2)16-8-9-19(11-16)10-15(17)13-20-12-14-6-4-3-5-7-14;/h3-7,15-16H,8-13,17H2,1-2H3;1H/t15-,16?;/m0./s1
InChIKeyBGMXWFXVYHAEKC-VPVGQWTESA-N
MW313.87 g/mol
LogP1.59
Rot. Bonds7

About 1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride

1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride (PubChem CID 67532176) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride
PubChem CID67532176
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride
SMILESCN(C)C1CCN(C[C@H](N)COCc2ccccc2)C1.Cl
InChIInChI=1S/C16H27N3O.ClH/c1-18(2)16-8-9-19(11-16)10-15(17)13-20-12-14-6-4-3-5-7-14;/h3-7,15-16H,8-13,17H2,1-2H3;1H/t15-,16?;/m0./s1
InChIKeyBGMXWFXVYHAEKC-VPVGQWTESA-N
XLogP1.59
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride (CID 67532176) is 1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride is CN(C)C1CCN(C[C@H](N)COCc2ccccc2)C1.Cl.
What is the InChIKey of 1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride?
The InChIKey is BGMXWFXVYHAEKC-VPVGQWTESA-N. The full InChI is InChI=1S/C16H27N3O.ClH/c1-18(2)16-8-9-19(11-16)10-15(17)13-20-12-14-6-4-3-5-7-14;/h3-7,15-16H,8-13,17H2,1-2H3;1H/t15-,16?;/m0./s1.
What are the key properties of 1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride?
1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride has a molecular weight of 313.87 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-phenylmethoxypropyl]-N,N-dimethylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 67532176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).