lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine

C17H28LiN — CID 10444993

IUPAClithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine
SMILESCCCC[C@H]([CH-]c1ccccc1)CN(CC)CC.[Li+]
InChIInChI=1S/C17H28N.Li/c1-4-7-11-17(15-18(5-2)6-3)14-16-12-9-8-10-13-16;/h8-10,12-14,17H,4-7,11,15H2,1-3H3;/q-1;+1/t17-;/m1./s1
InChIKeyDNFRJIAVCMJKFD-UNTBIKODSA-N
MW253.36 g/mol
LogP1.39
Rot. Bonds9

About lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine

lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine (PubChem CID 10444993) has the molecular formula C17H28LiN and a molecular weight of 253.36 g/mol. Its IUPAC name is lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine.

Molecular Properties

Compound Namelithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine
PubChem CID10444993
Molecular FormulaC17H28LiN
Molecular Weight253.36 g/mol
Exact Mass253.24
IUPAC Namelithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine
SMILESCCCC[C@H]([CH-]c1ccccc1)CN(CC)CC.[Li+]
InChIInChI=1S/C17H28N.Li/c1-4-7-11-17(15-18(5-2)6-3)14-16-12-9-8-10-13-16;/h8-10,12-14,17H,4-7,11,15H2,1-3H3;/q-1;+1/t17-;/m1./s1
InChIKeyDNFRJIAVCMJKFD-UNTBIKODSA-N
XLogP1.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

lithium [(2R)-2-(2-methoxypropan-2-yloxymethyl)nonyl]benzene
CID 10828933
(2R)-N,N-diethyl-2-methylhexan-1-amine
CID 129390347
1-isocyanopentylbenzene
CID 172755000
[(E)-8-phenyldodec-6-en-5-yl]benzene
CID 14267465
N,N-dibutyl-4,4-diphenylbutan-1-amine
CID 3026479
(1S)-1-phenylpentan-1-ol
CID 6992754
10-phenyltetradecan-5-ylbenzene
CID 22891787
N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine
CID 174264549
N,N-diethylpentan-1-amine;1-phenylethanamine
CID 175350280
(2R)-2-benzyl-N,N-dimethylhexan-1-amine
CID 10021640
N,N-diethyl-1-phenoxypentan-1-amine
CID 174914149
N',N'-diethyl-2-phenylpropane-1,3-diamine
CID 43532107

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine?
The IUPAC name of lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine (CID 10444993) is lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine.
What is the SMILES notation for lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine?
The canonical SMILES for lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine is CCCC[C@H]([CH-]c1ccccc1)CN(CC)CC.[Li+].
What is the InChIKey of lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine?
The InChIKey is DNFRJIAVCMJKFD-UNTBIKODSA-N. The full InChI is InChI=1S/C17H28N.Li/c1-4-7-11-17(15-18(5-2)6-3)14-16-12-9-8-10-13-16;/h8-10,12-14,17H,4-7,11,15H2,1-3H3;/q-1;+1/t17-;/m1./s1.
What are the key properties of lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine?
lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine has a molecular weight of 253.36 g/mol, XLogP of 1.39, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-N,N-diethyl-2-(phenylmethyl)hexan-1-amine is sourced from PubChem (CID 10444993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).