N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine

C14H27N3S — CID 104923032

IUPACN-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C14H27N3S/c1-14(2,3)17-12-13(11-16-17)10-15-8-6-5-7-9-18-4/h11-12,15H,5-10H2,1-4H3
InChIKeyCTFAPCPNMOHSCM-UHFFFAOYSA-N
MW269.46 g/mol
LogP3.26
Rot. Bonds8

About N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine

N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine (PubChem CID 104923032) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
PubChem CID104923032
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC NameN-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1cnn(C(C)(C)C)c1
InChIInChI=1S/C14H27N3S/c1-14(2,3)17-12-13(11-16-17)10-15-8-6-5-7-9-18-4/h11-12,15H,5-10H2,1-4H3
InChIKeyCTFAPCPNMOHSCM-UHFFFAOYSA-N
XLogP3.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(1-tert-butylpyrazol-4-yl)methylamino]hexan-1-ol
CID 103924056
5-[(1-tert-butylpyrazol-4-yl)methylamino]pentanamide
CID 106234065
N-[(1-tert-butylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 43765327
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352384
2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine
CID 60956791
N-[(1-tert-butylpyrazol-4-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634219
4-[(1-tert-butylpyrazol-4-yl)methylamino]-N-cyclopropylbutanamide
CID 112729982
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103002144
4-[(1-tert-butylpyrazol-4-yl)methylamino]-1-methoxybutan-2-ol
CID 103876413
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine
CID 63966878
N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639318

Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine (CID 104923032) is N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine is CSCCCCCNCc1cnn(C(C)(C)C)c1.
What is the InChIKey of N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine?
The InChIKey is CTFAPCPNMOHSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-14(2,3)17-12-13(11-16-17)10-15-8-6-5-7-9-18-4/h11-12,15H,5-10H2,1-4H3.
What are the key properties of N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine?
N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine has a molecular weight of 269.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butylpyrazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 104923032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).