(3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine

C26H28ClNO3 — CID 11984586

IUPAC(3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
SMILESCNc1ccc2c(c1)[C@@H](OCc1ccccc1)[C@H](OCc1cccc(Cl)c1)C(C)(C)O2
InChIInChI=1S/C26H28ClNO3/c1-26(2)25(30-17-19-10-7-11-20(27)14-19)24(29-16-18-8-5-4-6-9-18)22-15-21(28-3)12-13-23(22)31-26/h4-15,24-25,28H,16-17H2,1-3H3/t24-,25+/m1/s1
InChIKeyKRKFJHWWIOVOQZ-RPBOFIJWSA-N
MW437.97 g/mol
LogP6.40
Rot. Bonds7

About (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine

(3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine (PubChem CID 11984586) has the molecular formula C26H28ClNO3 and a molecular weight of 437.97 g/mol. Its IUPAC name is (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name(3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
PubChem CID11984586
Molecular FormulaC26H28ClNO3
Molecular Weight437.97 g/mol
Exact Mass437.18
IUPAC Name(3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
SMILESCNc1ccc2c(c1)[C@@H](OCc1ccccc1)[C@H](OCc1cccc(Cl)c1)C(C)(C)O2
InChIInChI=1S/C26H28ClNO3/c1-26(2)25(30-17-19-10-7-11-20(27)14-19)24(29-16-18-8-5-4-6-9-18)22-15-21(28-3)12-13-23(22)31-26/h4-15,24-25,28H,16-17H2,1-3H3/t24-,25+/m1/s1
InChIKeyKRKFJHWWIOVOQZ-RPBOFIJWSA-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 (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine with MolForge

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Related Compounds

N-benzyl-3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804740
N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 11451044
3-[(3-chlorophenyl)methoxy]-4-ethoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803480
3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803482
3-[(3-chlorophenyl)methoxy]-4-methoxy-2,2-dimethyl-N-[(4-methylphenyl)methyl]-3,4-dihydrochromen-6-amine
CID 20803493
3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803945
3-[(4-fluorophenyl)methoxy]-4-methoxy-N,2,2-trimethyl-3,4-dihydrochromen-6-amine
CID 20803605
4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3-pentoxy-3,4-dihydrochromen-6-amine
CID 20804192
N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804760
N-ethyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20803731
3-[(3-chlorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20803476
2,2-dimethyl-3-[(2-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803914

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The IUPAC name of (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine (CID 11984586) is (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine.
What is the SMILES notation for (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The canonical SMILES for (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine is CNc1ccc2c(c1)[C@@H](OCc1ccccc1)[C@H](OCc1cccc(Cl)c1)C(C)(C)O2.
What is the InChIKey of (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
The InChIKey is KRKFJHWWIOVOQZ-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H28ClNO3/c1-26(2)25(30-17-19-10-7-11-20(27)14-19)24(29-16-18-8-5-4-6-9-18)22-15-21(28-3)12-13-23(22)31-26/h4-15,24-25,28H,16-17H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine?
(3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-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 (3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 11984586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).