(1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine

C13H26N2 — CID 134429531

IUPAC(1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine
SMILESCN(C)[C@H]1C[C@@H]2C[C@@H]2C[C@@H]1NC(C)(C)C
InChIInChI=1S/C13H26N2/c1-13(2,3)14-11-7-9-6-10(9)8-12(11)15(4)5/h9-12,14H,6-8H2,1-5H3/t9-,10+,11+,12+/m1/s1
InChIKeyCONOMWQKWASPNQ-RHYQMDGZSA-N
MW210.36 g/mol
LogP2.10
Rot. Bonds2

About (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine

(1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine (PubChem CID 134429531) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine.

Molecular Properties

Compound Name(1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine
PubChem CID134429531
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name(1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine
SMILESCN(C)[C@H]1C[C@@H]2C[C@@H]2C[C@@H]1NC(C)(C)C
InChIInChI=1S/C13H26N2/c1-13(2,3)14-11-7-9-6-10(9)8-12(11)15(4)5/h9-12,14H,6-8H2,1-5H3/t9-,10+,11+,12+/m1/s1
InChIKeyCONOMWQKWASPNQ-RHYQMDGZSA-N
XLogP2.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine with MolForge

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Related Compounds

(1R,3S,4S,6S)-3-N-tert-butyl-7,7-difluoro-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine
CID 134429460
trans-(1S,2S)-2-N-tert-butyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
CID 134429389
3-N-tert-butyl-1-N,1-N-dimethylcyclobutane-1,3-diamine
CID 122629719
(2R)-N-tert-butyl-2-methylcyclobutan-1-amine
CID 161232093
4-(dimethylamino)-5-(methylamino)cyclohexane-1,2-diol
CID 123479804
(3R)-N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine
CID 58707401
1-N,4-N-ditert-butylcyclohexane-1,4-diamine
CID 59732223
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
1-tert-butyl-3-[(2S,3S,5S)-3-(dimethylamino)-2-hydroxy-5-methylcyclohexyl]urea
CID 118857149
(1S,5R,6S)-N-tert-butylbicyclo[3.2.0]hept-2-en-6-amine
CID 101360713
(1R,2R,4R)-1-N-ethyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohexane-1,2-diamine
CID 134438157
N-tert-butyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-amine
CID 89020834

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine?
The IUPAC name of (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine (CID 134429531) is (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine.
What is the SMILES notation for (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine?
The canonical SMILES for (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine is CN(C)[C@H]1C[C@@H]2C[C@@H]2C[C@@H]1NC(C)(C)C.
What is the InChIKey of (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine?
The InChIKey is CONOMWQKWASPNQ-RHYQMDGZSA-N. The full InChI is InChI=1S/C13H26N2/c1-13(2,3)14-11-7-9-6-10(9)8-12(11)15(4)5/h9-12,14H,6-8H2,1-5H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine?
(1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine has a molecular weight of 210.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6S)-3-N-tert-butyl-4-N,4-N-dimethylbicyclo[4.1.0]heptane-3,4-diamine is sourced from PubChem (CID 134429531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).