2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine

C24H27N5O — CID 45281101

IUPAC2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine
SMILESCC(CNCCCn1cnc2c(OCc3ccccc3)ncnc21)c1ccccc1
InChIInChI=1S/C24H27N5O/c1-19(21-11-6-3-7-12-21)15-25-13-8-14-29-18-28-22-23(29)26-17-27-24(22)30-16-20-9-4-2-5-10-20/h2-7,9-12,17-19,25H,8,13-16H2,1H3
InChIKeyLTNWLPCNILQROH-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.19
Rot. Bonds10

About 2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine

2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine (PubChem CID 45281101) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine.

Molecular Properties

Compound Name2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine
PubChem CID45281101
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine
SMILESCC(CNCCCn1cnc2c(OCc3ccccc3)ncnc21)c1ccccc1
InChIInChI=1S/C24H27N5O/c1-19(21-11-6-3-7-12-21)15-25-13-8-14-29-18-28-22-23(29)26-17-27-24(22)30-16-20-9-4-2-5-10-20/h2-7,9-12,17-19,25H,8,13-16H2,1H3
InChIKeyLTNWLPCNILQROH-UHFFFAOYSA-N
XLogP4.19
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
CID 45281088
N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
CID 45281100
3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline
CID 45281098
2-phenyl-N-(3-phenylpropyl)propan-1-amine;hydrochloride
CID 13011907
(1R)-N-[3-(6-methylsulfanylpurin-9-yl)propyl]-1-phenylpropan-1-amine
CID 46903624
(2R)-2-phenyl-N-[3-(triazol-1-yl)propyl]propan-1-amine
CID 99615717
9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine
CID 134921449
N-(3-fluoropropyl)-2-phenylpropan-1-amine
CID 104591480
3-methyl-N-(2-phenylpropyl)butan-1-amine
CID 17207090
N-benzyl-9-heptylpurin-6-amine
CID 71371736
(2R)-2-phenyl-N-[(2S)-2-phenylpropyl]propan-1-amine
CID 7054159
benzyl N-[1-[[4-[3-(6-aminopurin-9-yl)propylamino]-3,4-dioxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 74944776

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine?
The IUPAC name of 2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine (CID 45281101) is 2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine.
What is the SMILES notation for 2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine?
The canonical SMILES for 2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine is CC(CNCCCn1cnc2c(OCc3ccccc3)ncnc21)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine?
The InChIKey is LTNWLPCNILQROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-19(21-11-6-3-7-12-21)15-25-13-8-14-29-18-28-22-23(29)26-17-27-24(22)30-16-20-9-4-2-5-10-20/h2-7,9-12,17-19,25H,8,13-16H2,1H3.
What are the key properties of 2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine?
2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine has a molecular weight of 401.51 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]propan-1-amine is sourced from PubChem (CID 45281101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).