N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine

C20H34N2O — CID 7640934

IUPACN-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H34N2O/c1-20(2)16-18(11-15-23-20)19(17-8-6-5-7-9-17)10-12-21-13-14-22(3)4/h5-9,18-19,21H,10-16H2,1-4H3/t18-,19-/m0/s1
InChIKeySJTZTKSEPKJZMN-OALUTQOASA-N
MW318.51 g/mol
LogP3.52
Rot. Bonds8

About N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine

N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 7640934) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID7640934
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC NameN-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C20H34N2O/c1-20(2)16-18(11-15-23-20)19(17-8-6-5-7-9-17)10-12-21-13-14-22(3)4/h5-9,18-19,21H,10-16H2,1-4H3/t18-,19-/m0/s1
InChIKeySJTZTKSEPKJZMN-OALUTQOASA-N
XLogP3.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
CID 7641114
4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 7110204
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenyl-N-[(1R)-1-phenylethyl]propan-1-amine
CID 7077870
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
CID 6937612
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078963
(3R)-N-benzyl-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078961
N-benzyl-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]acetamide
CID 2877801
4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 2172874
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
CID 649009
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N-[(1R)-1-phenylethyl]propanamide
CID 98231278
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine
CID 7358429

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine (CID 7640934) is N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is SJTZTKSEPKJZMN-OALUTQOASA-N. The full InChI is InChI=1S/C20H34N2O/c1-20(2)16-18(11-15-23-20)19(17-8-6-5-7-9-17)10-12-21-13-14-22(3)4/h5-9,18-19,21H,10-16H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine?
N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 318.51 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 7640934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).