4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine

C8H16ClN5 — CID 107054190

IUPAC4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine
SMILESCC(CCl)C(C)NCc1nnn(C)n1
InChIInChI=1S/C8H16ClN5/c1-6(4-9)7(2)10-5-8-11-13-14(3)12-8/h6-7,10H,4-5H2,1-3H3
InChIKeyFRLCTWXRNHQVBO-UHFFFAOYSA-N
MW217.70 g/mol
LogP0.56
Rot. Bonds5

About 4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine

4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine (PubChem CID 107054190) has the molecular formula C8H16ClN5 and a molecular weight of 217.70 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine
PubChem CID107054190
Molecular FormulaC8H16ClN5
Molecular Weight217.70 g/mol
Exact Mass217.11
IUPAC Name4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine
SMILESCC(CCl)C(C)NCc1nnn(C)n1
InChIInChI=1S/C8H16ClN5/c1-6(4-9)7(2)10-5-8-11-13-14(3)12-8/h6-7,10H,4-5H2,1-3H3
InChIKeyFRLCTWXRNHQVBO-UHFFFAOYSA-N
XLogP0.56
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-4-(2-methyltetrazol-5-yl)butan-2-amine
CID 107044611
N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine
CID 107042700
4-methyl-2-[(2-methyltetrazol-5-yl)methylamino]pentan-1-ol
CID 107042235
5-(3-chloro-2-methylbutyl)-2-methyltetrazole
CID 107052382
(1S)-N-[(2-methyltetrazol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 107042589
(1R)-N-[(2-methyltetrazol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 107042590
2-[(2-methyltetrazol-5-yl)methylamino]-N-propan-2-ylpropanamide
CID 107042657
N-[(2-methyltetrazol-5-yl)methyl]-1-thiophen-2-ylethanamine
CID 107042155
methyl 4-methyl-2-[(2-methyltetrazol-5-yl)methylamino]pentanoate
CID 107042301
N-[(2-methyltetrazol-5-yl)methyl]octan-4-amine
CID 107167915
N-[2-[(2-methyltetrazol-5-yl)methoxy]ethyl]propan-2-amine
CID 107044416
2,3,3-trimethyl-N-[(2-methyltetrazol-5-yl)methyl]butan-1-amine
CID 107042638

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine (CID 107054190) is 4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine is CC(CCl)C(C)NCc1nnn(C)n1.
What is the InChIKey of 4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine?
The InChIKey is FRLCTWXRNHQVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClN5/c1-6(4-9)7(2)10-5-8-11-13-14(3)12-8/h6-7,10H,4-5H2,1-3H3.
What are the key properties of 4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine?
4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine has a molecular weight of 217.70 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine is sourced from PubChem (CID 107054190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).