N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine

C26H34N4 — CID 68860894

IUPACN-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine
SMILESNCC1CCCC(CNc2nc(CCCCc3ccccc3)nc3ccccc23)C1
InChIInChI=1S/C26H34N4/c27-18-21-12-8-13-22(17-21)19-28-26-23-14-5-6-15-24(23)29-25(30-26)16-7-4-11-20-9-2-1-3-10-20/h1-3,5-6,9-10,14-15,21-22H,4,7-8,11-13,16-19,27H2,(H,28,29,30)
InChIKeyYNNQYJDPQRDFSO-UHFFFAOYSA-N
MW402.59 g/mol
LogP5.37
Rot. Bonds9

About N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine (PubChem CID 68860894) has the molecular formula C26H34N4 and a molecular weight of 402.59 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine
PubChem CID68860894
Molecular FormulaC26H34N4
Molecular Weight402.59 g/mol
Exact Mass402.28
IUPAC NameN-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine
SMILESNCC1CCCC(CNc2nc(CCCCc3ccccc3)nc3ccccc23)C1
InChIInChI=1S/C26H34N4/c27-18-21-12-8-13-22(17-21)19-28-26-23-14-5-6-15-24(23)29-25(30-26)16-7-4-11-20-9-2-1-3-10-20/h1-3,5-6,9-10,14-15,21-22H,4,7-8,11-13,16-19,27H2,(H,28,29,30)
InChIKeyYNNQYJDPQRDFSO-UHFFFAOYSA-N
XLogP5.37
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
CID 68681103
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-fluorophenyl)ethenyl]quinazolin-4-amine
CID 68683120
4-[2-[4-[[3-(aminomethyl)cyclohexyl]methylamino]quinazolin-2-yl]ethenyl]benzoic acid
CID 68679940
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-[2-(3-chlorophenyl)ethenyl]quinazolin-4-amine
CID 68681614
2-chloro-N-(cyclobutylmethyl)quinazolin-4-amine
CID 62477691
3-[[[2-(methylamino)quinazolin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138447
N-[[3-(aminomethyl)cyclohexyl]methyl]-6-bromo-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
CID 68684016
4-N-(cyclopentylmethyl)-2-N-methylquinazoline-2,4-diamine
CID 80783719
4-(cyclopentylmethylamino)quinazoline-2-carboxylic acid
CID 63869094
N,N-dimethyl-2-[4-[4-[(5-phenylpentylamino)methyl]cyclohexyl]butyl]quinazolin-4-amine
CID 142229578
N-(4-phenylbutyl)-2-pyridin-4-ylquinazolin-4-amine
CID 142682219
4-N-[(4-methylcyclohexyl)methyl]quinazoline-2,4-diamine
CID 80828289

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine (CID 68860894) is N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine is NCC1CCCC(CNc2nc(CCCCc3ccccc3)nc3ccccc23)C1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine?
The InChIKey is YNNQYJDPQRDFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4/c27-18-21-12-8-13-22(17-21)19-28-26-23-14-5-6-15-24(23)29-25(30-26)16-7-4-11-20-9-2-1-3-10-20/h1-3,5-6,9-10,14-15,21-22H,4,7-8,11-13,16-19,27H2,(H,28,29,30).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine?
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine has a molecular weight of 402.59 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-phenylbutyl)quinazolin-4-amine is sourced from PubChem (CID 68860894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).