methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol

C15H30IN2O- — CID 159826981

IUPACmethylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol
SMILESCNC(O)C1=C(C)C[C@@H](CN[C@H](C)CC[I-]C)CC1
InChIInChI=1S/C15H30IN2O/c1-11-9-13(5-6-14(11)15(19)17-4)10-18-12(2)7-8-16-3/h12-13,15,17-19H,5-10H2,1-4H3/q-1/t12-,13+,15?/m1/s1
InChIKeySYRFSTCNZAMEBY-NEJHNUGDSA-N
MW381.32 g/mol
LogP-1.27
Rot. Bonds8

About methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol

methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol (PubChem CID 159826981) has the molecular formula C15H30IN2O- and a molecular weight of 381.32 g/mol. Its IUPAC name is methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol.

Molecular Properties

Compound Namemethylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol
PubChem CID159826981
Molecular FormulaC15H30IN2O-
Molecular Weight381.32 g/mol
Exact Mass381.14
IUPAC Namemethylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol
SMILESCNC(O)C1=C(C)C[C@@H](CN[C@H](C)CC[I-]C)CC1
InChIInChI=1S/C15H30IN2O/c1-11-9-13(5-6-14(11)15(19)17-4)10-18-12(2)7-8-16-3/h12-13,15,17-19H,5-10H2,1-4H3/q-1/t12-,13+,15?/m1/s1
InChIKeySYRFSTCNZAMEBY-NEJHNUGDSA-N
XLogP-1.27
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methylidene-5-(1,2,3,6-tetrahydropyridin-4-yl)hexan-1-ol
CID 68213303
5-(2,3-Dimethylbutyl)-2,4-dimethyl-1,2,3,6-tetrahydropyridin-6-ol
CID 123330789
Methylamino-[7-methyl-4-(methylamino)cyclohepten-1-yl]methanol
CID 163418184

Frequently Asked Questions

What is the IUPAC name of methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?
The IUPAC name of methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol (CID 159826981) is methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol.
What is the SMILES notation for methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?
The canonical SMILES for methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol is CNC(O)C1=C(C)C[C@@H](CN[C@H](C)CC[I-]C)CC1.
What is the InChIKey of methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?
The InChIKey is SYRFSTCNZAMEBY-NEJHNUGDSA-N. The full InChI is InChI=1S/C15H30IN2O/c1-11-9-13(5-6-14(11)15(19)17-4)10-18-12(2)7-8-16-3/h12-13,15,17-19H,5-10H2,1-4H3/q-1/t12-,13+,15?/m1/s1.
What are the key properties of methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol?
methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol has a molecular weight of 381.32 g/mol, XLogP of -1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino-[(4S)-2-methyl-4-[[[(2R)-4-methyliodanuidylbutan-2-yl]amino]methyl]cyclohexen-1-yl]methanol is sourced from PubChem (CID 159826981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).