N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine

C26H28ClNO3 — CID 20804740

IUPACN-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
SMILESCOC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OCc1cccc(Cl)c1
InChIInChI=1S/C26H28ClNO3/c1-26(2)25(30-17-19-10-7-11-20(27)14-19)24(29-3)22-15-21(12-13-23(22)31-26)28-16-18-8-5-4-6-9-18/h4-15,24-25,28H,16-17H2,1-3H3
InChIKeyBHQNCCSPPDQNFP-UHFFFAOYSA-N
MW437.97 g/mol
LogP6.40
Rot. Bonds7

About N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine

N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20804740) has the molecular formula C26H28ClNO3 and a molecular weight of 437.97 g/mol. Its IUPAC name is N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound NameN-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
PubChem CID20804740
Molecular FormulaC26H28ClNO3
Molecular Weight437.97 g/mol
Exact Mass437.18
IUPAC NameN-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
SMILESCOC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OCc1cccc(Cl)c1
InChIInChI=1S/C26H28ClNO3/c1-26(2)25(30-17-19-10-7-11-20(27)14-19)24(29-3)22-15-21(12-13-23(22)31-26)28-16-18-8-5-4-6-9-18/h4-15,24-25,28H,16-17H2,1-3H3
InChIKeyBHQNCCSPPDQNFP-UHFFFAOYSA-N
XLogP6.40
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803493
3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803480
(3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 11984586
3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803482
N-[(4-tert-butylphenyl)methyl]-3-[(2-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803400
4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804192
3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803476
N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804760
N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804779
N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804768
N-[(3-fluorophenyl)methyl]-4-methoxy-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-3,4-dihydrochromen-6-amine
CID 20804693
N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The IUPAC name of N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20804740) is N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine.
What is the SMILES notation for N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The canonical SMILES for N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine is COC1c2cc(NCc3ccccc3)ccc2OC(C)(C)C1OCc1cccc(Cl)c1.
What is the InChIKey of N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine?
The InChIKey is BHQNCCSPPDQNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO3/c1-26(2)25(30-17-19-10-7-11-20(27)14-19)24(29-3)22-15-21(12-13-23(22)31-26)28-16-18-8-5-4-6-9-18/h4-15,24-25,28H,16-17H2,1-3H3.
What are the key properties of N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine?
N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 437.97 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).