N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride

C4H12ClN — CID 87221137

IUPACN,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride
SMILESCl.[2H]CC([2H])(C([2H])([2H])[2H])C([2H])([2H])N([2H])[2H]
InChIInChI=1S/C4H11N.ClH/c1-4(2)3-5;/h4H,3,5H2,1-2H3;1H/i1D,2D3,3D2,4D;/hD2
InChIKeyBSMNBEHEFWDHJD-NIQGACJZSA-N
MW118.65 g/mol
LogP1.02
Rot. Bonds4

About N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride

N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride (PubChem CID 87221137) has the molecular formula C4H12ClN and a molecular weight of 118.65 g/mol. Its IUPAC name is N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride
PubChem CID87221137
Molecular FormulaC4H12ClN
Molecular Weight118.65 g/mol
Exact Mass118.12
IUPAC NameN,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride
SMILESCl.[2H]CC([2H])(C([2H])([2H])[2H])C([2H])([2H])N([2H])[2H]
InChIInChI=1S/C4H11N.ClH/c1-4(2)3-5;/h4H,3,5H2,1-2H3;1H/i1D,2D3,3D2,4D;/hD2
InChIKeyBSMNBEHEFWDHJD-NIQGACJZSA-N
XLogP1.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.65
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Isoamylamine
CID 7894
Isobutylamine
CID 6558
2-Methylbutylamine
CID 7283
Propylamine hydrochloride
CID 11165
1-Butanamine, 3-methyl-, hydrochloride (1:1)
CID 10922
n-Butylamine hydrochloride
CID 19726
Butylamine hydrochloride
CID 6432400
2-Methylbutylamine, (S)-
CID 2724272
1-Propanamine, 2-methyl-, conjugate acid
CID 7311734
Isobutylammonium
CID 3041751
(2R)-2-methylbutan-1-amine
CID 641006
Isobutylamine Hydrochloride
CID 12206183

Frequently Asked Questions

What is the IUPAC name of N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride?
The IUPAC name of N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride (CID 87221137) is N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride?
The canonical SMILES for N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride is Cl.[2H]CC([2H])(C([2H])([2H])[2H])C([2H])([2H])N([2H])[2H].
What is the InChIKey of N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride?
The InChIKey is BSMNBEHEFWDHJD-NIQGACJZSA-N. The full InChI is InChI=1S/C4H11N.ClH/c1-4(2)3-5;/h4H,3,5H2,1-2H3;1H/i1D,2D3,3D2,4D;/hD2.
What are the key properties of N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride?
N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride has a molecular weight of 118.65 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1,1,2,3,3,3-octadeuterio-2-(deuteriomethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 87221137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).