2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline

C10H17BrN4 — CID 176681300

IUPAC2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline
SMILESCNCCCN(N)c1c(N)cccc1Br
InChIInChI=1S/C10H17BrN4/c1-14-6-3-7-15(13)10-8(11)4-2-5-9(10)12/h2,4-5,14H,3,6-7,12-13H2,1H3
InChIKeyZOBBXHFQQYPNQN-UHFFFAOYSA-N
MW273.18 g/mol
LogP1.32
Rot. Bonds5

About 2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline

2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline (PubChem CID 176681300) has the molecular formula C10H17BrN4 and a molecular weight of 273.18 g/mol. Its IUPAC name is 2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline.

Molecular Properties

Compound Name2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline
PubChem CID176681300
Molecular FormulaC10H17BrN4
Molecular Weight273.18 g/mol
Exact Mass272.06
IUPAC Name2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline
SMILESCNCCCN(N)c1c(N)cccc1Br
InChIInChI=1S/C10H17BrN4/c1-14-6-3-7-15(13)10-8(11)4-2-5-9(10)12/h2,4-5,14H,3,6-7,12-13H2,1H3
InChIKeyZOBBXHFQQYPNQN-UHFFFAOYSA-N
XLogP1.32
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline?
The IUPAC name of 2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline (CID 176681300) is 2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline.
What is the SMILES notation for 2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline?
The canonical SMILES for 2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline is CNCCCN(N)c1c(N)cccc1Br.
What is the InChIKey of 2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline?
The InChIKey is ZOBBXHFQQYPNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN4/c1-14-6-3-7-15(13)10-8(11)4-2-5-9(10)12/h2,4-5,14H,3,6-7,12-13H2,1H3.
What are the key properties of 2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline?
2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline has a molecular weight of 273.18 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[3-(methylamino)propyl]amino]-3-bromoaniline is sourced from PubChem (CID 176681300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).