(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine

C20H27N3O — CID 125161827

IUPAC(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine
SMILESC[C@@H](CN)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H27N3O/c1-17(15-21)24-20-9-7-18(8-10-20)16-22-11-13-23(14-12-22)19-5-3-2-4-6-19/h2-10,17H,11-16,21H2,1H3/t17-/m0/s1
InChIKeyJVXOTLYPFPWFHB-KRWDZBQOSA-N
MW325.46 g/mol
LogP2.73
Rot. Bonds6

About (2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine

(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine (PubChem CID 125161827) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine
PubChem CID125161827
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine
SMILESC[C@@H](CN)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H27N3O/c1-17(15-21)24-20-9-7-18(8-10-20)16-22-11-13-23(14-12-22)19-5-3-2-4-6-19/h2-10,17H,11-16,21H2,1H3/t17-/m0/s1
InChIKeyJVXOTLYPFPWFHB-KRWDZBQOSA-N
XLogP2.73
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 42166391
(2S)-2-[4-[(4-phenylpiperidin-1-yl)methyl]phenoxy]propan-1-amine
CID 125173222
1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
1-[[4-(2-methylpropyl)phenyl]methyl]-4-phenylpiperazine
CID 174263891
N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide
CID 42168373
1-[(4-methoxyphenyl)methyl]-4-(2-phenoxypropyl)piperazine
CID 21472218
1-[[4-(fluoromethyl)phenyl]methyl]-4-phenylpiperazine
CID 11859050
1-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine
CID 155537825
2-(benzimidazol-1-yl)-N-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 45198692
2-(benzimidazol-1-yl)-N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 42277625
3-[4-[(4-butan-2-yloxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856069
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine?
The IUPAC name of (2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine (CID 125161827) is (2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine.
What is the SMILES notation for (2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine?
The canonical SMILES for (2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine is C[C@@H](CN)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine?
The InChIKey is JVXOTLYPFPWFHB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O/c1-17(15-21)24-20-9-7-18(8-10-20)16-22-11-13-23(14-12-22)19-5-3-2-4-6-19/h2-10,17H,11-16,21H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine?
(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine has a molecular weight of 325.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine is sourced from PubChem (CID 125161827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).