(3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol

C22H31NO — CID 10758454

IUPAC(3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol
SMILESCC[C@H](O)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H31NO/c1-4-22(24)21(15-18(2)3)23(16-19-11-7-5-8-12-19)17-20-13-9-6-10-14-20/h5-14,18,21-22,24H,4,15-17H2,1-3H3/t21-,22-/m0/s1
InChIKeySWHDEAWAFSGFPL-VXKWHMMOSA-N
MW325.50 g/mol
LogP4.87
Rot. Bonds9

About (3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol

(3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol (PubChem CID 10758454) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is (3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol
PubChem CID10758454
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name(3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol
SMILESCC[C@H](O)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H31NO/c1-4-22(24)21(15-18(2)3)23(16-19-11-7-5-8-12-19)17-20-13-9-6-10-14-20/h5-14,18,21-22,24H,4,15-17H2,1-3H3/t21-,22-/m0/s1
InChIKeySWHDEAWAFSGFPL-VXKWHMMOSA-N
XLogP4.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol?
The IUPAC name of (3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol (CID 10758454) is (3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol.
What is the SMILES notation for (3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol?
The canonical SMILES for (3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol is CC[C@H](O)[C@H](CC(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol?
The InChIKey is SWHDEAWAFSGFPL-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H31NO/c1-4-22(24)21(15-18(2)3)23(16-19-11-7-5-8-12-19)17-20-13-9-6-10-14-20/h5-14,18,21-22,24H,4,15-17H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of (3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol?
(3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol has a molecular weight of 325.50 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(dibenzylamino)-6-methylheptan-3-ol is sourced from PubChem (CID 10758454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).