N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine

C37H35N3O2 — CID 150867512

IUPACN-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine
SMILESCCCCNc1n[nH]c2cc(-c3ccc(OCc4ccccc4)cc3)c(-c3ccc(OCc4ccccc4)cc3)cc12
InChIInChI=1S/C37H35N3O2/c1-2-3-22-38-37-35-23-33(29-14-18-31(19-15-29)41-25-27-10-6-4-7-11-27)34(24-36(35)39-40-37)30-16-20-32(21-17-30)42-26-28-12-8-5-9-13-28/h4-21,23-24H,2-3,22,25-26H2,1H3,(H2,38,39,40)
InChIKeyKTJBYTNHPXOPRX-UHFFFAOYSA-N
MW553.71 g/mol
LogP9.27
Rot. Bonds12

About N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine

N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine (PubChem CID 150867512) has the molecular formula C37H35N3O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine.

Molecular Properties

Compound NameN-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine
PubChem CID150867512
Molecular FormulaC37H35N3O2
Molecular Weight553.71 g/mol
Exact Mass553.27
IUPAC NameN-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine
SMILESCCCCNc1n[nH]c2cc(-c3ccc(OCc4ccccc4)cc3)c(-c3ccc(OCc4ccccc4)cc3)cc12
InChIInChI=1S/C37H35N3O2/c1-2-3-22-38-37-35-23-33(29-14-18-31(19-15-29)41-25-27-10-6-4-7-11-27)34(24-36(35)39-40-37)30-16-20-32(21-17-30)42-26-28-12-8-5-9-13-28/h4-21,23-24H,2-3,22,25-26H2,1H3,(H2,38,39,40)
InChIKeyKTJBYTNHPXOPRX-UHFFFAOYSA-N
XLogP9.27
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 59.27
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

6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine
CID 10449405
phenoxymethylbenzene;tetradecane
CID 175006528
N-benzyl-6-(3-ethoxyphenyl)-1H-indazol-3-amine
CID 166629921
5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-amine
CID 3707491
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 20818779
5-(butylamino)-N-(4-phenylmethoxyphenyl)pyridine-3-carboxamide
CID 109224692
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
N-[5,6-bis(4-hydroxyphenyl)-1H-indazol-3-yl]butanamide
CID 135848037
N-[(4-phenylmethoxyphenyl)methyl]octan-1-amine;hydrochloride
CID 17331183
2-[4-(4-methylphenyl)phenyl]-9,9-dioctyl-7-[4-(4-phenylmethoxyphenyl)phenyl]fluorene
CID 130409824
N-[6-chloro-5-(furan-3-yl)-1H-indazol-3-yl]butanamide;N-[6-(2-chloro-4-hydroxyphenyl)-1H-indazol-3-yl]butanamide;N-[6-(2-chloro-4-phenylmethoxyphenyl)-1H-indazol-3-yl]butanamide
CID 158121327
5-[2-(4-phenylmethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-indazol-3-amine
CID 172570832

Frequently Asked Questions

What is the IUPAC name of N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine?
The IUPAC name of N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine (CID 150867512) is N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine.
What is the SMILES notation for N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine?
The canonical SMILES for N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine is CCCCNc1n[nH]c2cc(-c3ccc(OCc4ccccc4)cc3)c(-c3ccc(OCc4ccccc4)cc3)cc12.
What is the InChIKey of N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine?
The InChIKey is KTJBYTNHPXOPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O2/c1-2-3-22-38-37-35-23-33(29-14-18-31(19-15-29)41-25-27-10-6-4-7-11-27)34(24-36(35)39-40-37)30-16-20-32(21-17-30)42-26-28-12-8-5-9-13-28/h4-21,23-24H,2-3,22,25-26H2,1H3,(H2,38,39,40).
What are the key properties of N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine?
N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine has a molecular weight of 553.71 g/mol, XLogP of 9.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5,6-bis(4-phenylmethoxyphenyl)-1H-indazol-3-amine is sourced from PubChem (CID 150867512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).