(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol

C21H29NO — CID 3041256

IUPAC(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol
SMILESCC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m0/s1
InChIKeyQIRAYNIFEOXSPW-PXNSSMCTSA-N
MW311.47 g/mol
LogP4.08
Rot. Bonds7

About (3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol

(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol (PubChem CID 3041256) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol.

Molecular Properties

Compound Name(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol
PubChem CID3041256
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol
SMILESCC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m0/s1
InChIKeyQIRAYNIFEOXSPW-PXNSSMCTSA-N
XLogP4.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol?
The IUPAC name of (3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol (CID 3041256) is (3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol.
What is the SMILES notation for (3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol?
The canonical SMILES for (3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol is CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol?
The InChIKey is QIRAYNIFEOXSPW-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of (3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol?
(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol has a molecular weight of 311.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-3-ol is sourced from PubChem (CID 3041256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).