N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine

C20H26INO — CID 129405336

IUPACN-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine
SMILESCOc1ccc(I)c(C[C@H](C)NCCCCc2ccccc2)c1
InChIInChI=1S/C20H26INO/c1-16(14-18-15-19(23-2)11-12-20(18)21)22-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,15-16,22H,6-7,10,13-14H2,1-2H3/t16-/m0/s1
InChIKeySATQYUALFXFXLQ-INIZCTEOSA-N
MW423.34 g/mol
LogP4.84
Rot. Bonds9

About N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine

N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine (PubChem CID 129405336) has the molecular formula C20H26INO and a molecular weight of 423.34 g/mol. Its IUPAC name is N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine
PubChem CID129405336
Molecular FormulaC20H26INO
Molecular Weight423.34 g/mol
Exact Mass423.11
IUPAC NameN-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine
SMILESCOc1ccc(I)c(C[C@H](C)NCCCCc2ccccc2)c1
InChIInChI=1S/C20H26INO/c1-16(14-18-15-19(23-2)11-12-20(18)21)22-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,15-16,22H,6-7,10,13-14H2,1-2H3/t16-/m0/s1
InChIKeySATQYUALFXFXLQ-INIZCTEOSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-iodo-5-methoxyphenyl)propan-2-amine
CID 129362720
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893847
1-(4-methoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]propan-2-amine
CID 110185121
1-(2-ethylphenyl)-N-(3-phenylpropyl)propan-2-amine
CID 174848897
1-(4-methoxyphenyl)-N-(2-phenylethyl)propan-2-amine
CID 43508719
4-methoxy-N-(4-phenylbutyl)butan-2-amine
CID 115688342
1-(4-methoxyphenyl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
CID 110185374
1-(2-fluorophenyl)-N-(3-phenylpropyl)propan-2-amine
CID 115592301
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 29042009
N-[1-(3-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 18357750
3,5-dimethoxy-N-(4-phenylbutyl)aniline
CID 114333116
N-[(2R)-1-phenylpropan-2-yl]-N'-[(2S)-1-phenylpropan-2-yl]nonane-1,9-diamine
CID 7272117

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine?
The IUPAC name of N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine (CID 129405336) is N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine is COc1ccc(I)c(C[C@H](C)NCCCCc2ccccc2)c1.
What is the InChIKey of N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine?
The InChIKey is SATQYUALFXFXLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26INO/c1-16(14-18-15-19(23-2)11-12-20(18)21)22-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,15-16,22H,6-7,10,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine?
N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine has a molecular weight of 423.34 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-iodo-5-methoxyphenyl)propan-2-yl]-4-phenylbutan-1-amine is sourced from PubChem (CID 129405336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).