(2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine

C19H29N3 — CID 99633892

IUPAC(2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine
SMILESCc1ccc(C[C@H](NCCCc2cn[nH]c2C)C(C)C)cc1
InChIInChI=1S/C19H29N3/c1-14(2)19(12-17-9-7-15(3)8-10-17)20-11-5-6-18-13-21-22-16(18)4/h7-10,13-14,19-20H,5-6,11-12H2,1-4H3,(H,21,22)/t19-/m0/s1
InChIKeyJFNXHCUSHWHESG-IBGZPJMESA-N
MW299.46 g/mol
LogP3.82
Rot. Bonds8

About (2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine

(2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine (PubChem CID 99633892) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is (2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine
PubChem CID99633892
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name(2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine
SMILESCc1ccc(C[C@H](NCCCc2cn[nH]c2C)C(C)C)cc1
InChIInChI=1S/C19H29N3/c1-14(2)19(12-17-9-7-15(3)8-10-17)20-11-5-6-18-13-21-22-16(18)4/h7-10,13-14,19-20H,5-6,11-12H2,1-4H3,(H,21,22)/t19-/m0/s1
InChIKeyJFNXHCUSHWHESG-IBGZPJMESA-N
XLogP3.82
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-1-amine
CID 62040667
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]hexan-2-amine
CID 62038562
N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62040022
3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62037912
N-[1-(4-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62039810
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62038123
N-(dithiophen-2-ylmethyl)-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62040679
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-phenylpropan-1-amine
CID 62040882
1-cyclopropyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-1-amine
CID 64917592
4-[1-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]phenol
CID 62040234
1-(4-methylphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 54893050
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62041087

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine?
The IUPAC name of (2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine (CID 99633892) is (2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine.
What is the SMILES notation for (2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine?
The canonical SMILES for (2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine is Cc1ccc(C[C@H](NCCCc2cn[nH]c2C)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine?
The InChIKey is JFNXHCUSHWHESG-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29N3/c1-14(2)19(12-17-9-7-15(3)8-10-17)20-11-5-6-18-13-21-22-16(18)4/h7-10,13-14,19-20H,5-6,11-12H2,1-4H3,(H,21,22)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine?
(2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine has a molecular weight of 299.46 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine is sourced from PubChem (CID 99633892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).