1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine

C15H23N3O2 — CID 70571438

IUPAC1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H23N3O2/c1-12-11-13(18(19)20)5-6-14(12)16-7-9-17(10-8-16)15(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyYUALAYFCSUCQBB-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.82
Rot. Bonds2

About 1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine

1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine (PubChem CID 70571438) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
PubChem CID70571438
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H23N3O2/c1-12-11-13(18(19)20)5-6-14(12)16-7-9-17(10-8-16)15(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyYUALAYFCSUCQBB-UHFFFAOYSA-N
XLogP2.82
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile
CID 170951709
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
4-(3,5-dimethoxyphenyl)-1-(2-methyl-4-nitrophenyl)piperidin-4-ol
CID 133362602
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 133341058
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(3-fluoro-4-methoxyphenyl)-4-(2-methyl-4-nitrophenyl)piperazine
CID 133348181
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
3,3-dimethyl-1-(2-methyl-4-nitrophenyl)piperazine
CID 82994396
4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
CID 141372815

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine?
The IUPAC name of 1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine (CID 70571438) is 1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine?
The canonical SMILES for 1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine is Cc1cc([N+](=O)[O-])ccc1N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine?
The InChIKey is YUALAYFCSUCQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12-11-13(18(19)20)5-6-14(12)16-7-9-17(10-8-16)15(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine?
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine has a molecular weight of 277.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine is sourced from PubChem (CID 70571438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).