4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine

C20H26N4O — CID 164554506

IUPAC4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine
SMILESC=O.CCCCc1ccc(N)cc1.Nc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C10H15N.C9H9N3.CH2O/c1-2-3-4-9-5-7-10(11)8-6-9;10-8-6-11-12-9(8)7-4-2-1-3-5-7;1-2/h5-8H,2-4,11H2,1H3;1-6H,10H2,(H,11,12);1H2
InChIKeyKMQSXUNLFFKOFL-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.09
Rot. Bonds4

About 4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine

4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine (PubChem CID 164554506) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine.

Molecular Properties

Compound Name4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine
PubChem CID164554506
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine
SMILESC=O.CCCCc1ccc(N)cc1.Nc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C10H15N.C9H9N3.CH2O/c1-2-3-4-9-5-7-10(11)8-6-9;10-8-6-11-12-9(8)7-4-2-1-3-5-7;1-2/h5-8H,2-4,11H2,1H3;1-6H,10H2,(H,11,12);1H2
InChIKeyKMQSXUNLFFKOFL-UHFFFAOYSA-N
XLogP4.09
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
1-butyl-4-phenylbenzene;ethane
CID 143743409
4-(5-phenyl-1H-pyrazol-4-yl)aniline
CID 39222207
2-[4-(4-butylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 134182691
3-[5-(4-butylphenyl)-1H-pyrazol-4-yl]propanehydrazide
CID 15728883
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
2-[5-(4-heptylphenyl)-1H-pyrazol-4-yl]propanoic acid
CID 19881316
5-(4-hexylphenyl)-4-phenyl-1H-imidazol-2-amine
CID 70689163
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744
1-(5-phenyl-1H-pyrazol-4-yl)hexan-1-amine
CID 122552660

Frequently Asked Questions

What is the IUPAC name of 4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine?
The IUPAC name of 4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine (CID 164554506) is 4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine.
What is the SMILES notation for 4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine?
The canonical SMILES for 4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine is C=O.CCCCc1ccc(N)cc1.Nc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine?
The InChIKey is KMQSXUNLFFKOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C9H9N3.CH2O/c1-2-3-4-9-5-7-10(11)8-6-9;10-8-6-11-12-9(8)7-4-2-1-3-5-7;1-2/h5-8H,2-4,11H2,1H3;1-6H,10H2,(H,11,12);1H2.
What are the key properties of 4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine?
4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine has a molecular weight of 338.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylaniline;formaldehyde;5-phenyl-1H-pyrazol-4-amine is sourced from PubChem (CID 164554506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).